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CB-6644

CAT: 0926-RSD81788-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-RSD81788-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2316817-88-4
Smiles
CCOC1=CC (=C (C=C1C (=O) NCC (C) (C) CC (=O) NC2=C (N3CCCC4=CC=CC=C4N3C2=O) COC) Cl) F
Molecular Formula
C29H34ClFN4O5
Molecular Weight
573.1 g/mol
Controlled
No

Chemical Information

5-Chloro-2-ethoxy-4-fluoro-N-(4-((3-(methoxymethyl)-1-oxo-6,7-dihydro-1H,5H-benzo[c]pyrazolo[1,2-a][1,2]diazepin-2-yl)amino)-2,2-dimethyl-4-oxobutyl)benzamide
CAS Number2316817-88-4
PubChem CID137333455
IUPAC Name5-chloro-2-ethoxy-4-fluoro-N-[4-[[3-(methoxymethyl)-1-oxo-6,7-dihydro-5H-pyrazolo[1,2-a][1,2]benzodiazepin-2-yl]amino]-2,2-dimethyl-4-oxobutyl]benzamide
Molecular FormulaC29H34ClFN4O5
Molecular Weight573.1
XLogP4.2
Topological Polar Surface Area100
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count10
Heavy Atom Count40
Formal Charge0
Complexity978
SMILES
CCOC1=CC(=C(C=C1C(=O)NCC(C)(C)CC(=O)NC2=C(N3CCCC4=CC=CC=C4N3C2=O)COC)Cl)F
InChI
InChI=1S/C29H34ClFN4O5/c1-5-40-24-14-21(31)20(30)13-19(24)27(37)32-17-29(2,3)15-25(36)33-26-23(16-39-4)34-12-8-10-18-9-6-7-11-22(18)35(34)28(26)38/h6-7,9,11,13-14H,5,8,10,12,15-17H2,1-4H3,(H,32,37)(H,33,36)
InChIKey
VYCOZEBCSAQCES-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5-Chloro-2-ethoxy-4-fluoro-N-(4-((3-(methoxymethyl)-1-oxo-6,7-dihydro-1H,5H-benzo[c]pyrazolo[1,2-a][1,2]diazepin-2-yl)amino)-2,2-dimethyl-4-oxobutyl)benzamide
CAS: 2316817-88-4
CID: 137333455
Formula: C29H34ClFN4O5
MW: 573.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight573.1
XLogP34.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count10
Exact Mass572.2201761
Monoisotopic Mass572.2201761
Topological Polar Surface Area100 Ų
Heavy Atom Count40
Formal Charge0
Complexity978
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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