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Garenoxacin-d4

CAT: 0926-SYB81832Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-SYB81832Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1217818-32-0
Smiles
CC1C2=C (CN1) C=C (C=C2) C3=C (C4=C (C=C3) C (=O) C (=CN4C5CC5) C (=O) O) OC (F) F
Molecular Formula
C23H20F2N2O4
Molecular Weight
430.4 g/mol
Controlled
No

Chemical Information

Garenoxacin-d4
CAS Number1217818-32-0
PubChem CID57369499
IUPAC Name8-(difluoromethoxy)-7-[(1R)-1-methyl-2,3-dihydro-1H-isoindol-5-yl]-4-oxo-1-(2,2,3,3-tetradeuteriocyclopropyl)quinoline-3-carboxylic acid
Molecular FormulaC23H20F2N2O4
Molecular Weight430.4
XLogP2.1
Topological Polar Surface Area78.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Heavy Atom Count31
Formal Charge0
Complexity771
SMILES
[2H]C1(C(C1([2H])[2H])N2C=C(C(=O)C3=C2C(=C(C=C3)C4=CC5=C(C=C4)[C@H](NC5)C)OC(F)F)C(=O)O)[2H]
InChI
InChI=1S/C23H20F2N2O4/c1-11-15-5-2-12(8-13(15)9-26-11)16-6-7-17-19(21(16)31-23(24)25)27(14-3-4-14)10-18(20(17)28)22(29)30/h2,5-8,10-11,14,23,26H,3-4,9H2,1H3,(H,29,30)/t11-/m1/s1/i3D2,4D2
InChIKey
NJDRXTDGYFKORP-GCZSHRFHSA-N
Chemical Structure
2D Structure
2D structure of Garenoxacin-d4
CAS: 1217818-32-0
CID: 57369499
Formula: C23H20F2N2O4
MW: 430.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight430.4
XLogP32.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count5
Exact Mass430.16422043
Monoisotopic Mass430.16422043
Topological Polar Surface Area78.9 Ų
Heavy Atom Count31
Formal Charge0
Complexity771
Isotope Atom Count4
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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