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IDH1 Inhibitor 5

CAT: 0013-GTR19185862-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19185862-01Size:25 mg
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Description
IDH1 Inhibitor 5
CAS Number
1940128-37-9
Field of Research
Metabolism Research, Metabolism Research; Pharmacology & Drug Discovery
Smiles
C (=O) (N1C=2C (NC=3C (C1) =CC=CN3) =CC=C (C2) N4CCOCC4) [C@@H]5CC[C@@H] (OC (C) C) CC5
Molecular Formula
C26H34N4O3
Molecular Weight
450.57
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

IDH1 Inhibitor 5
CAS Number1940128-37-9
PubChem CID121389678
IUPAC Name(8-morpholin-4-yl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl)-(4-propan-2-yloxycyclohexyl)methanone
Molecular FormulaC26H34N4O3
Molecular Weight450.6
XLogP3.3
Topological Polar Surface Area66.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count33
Formal Charge0
Complexity647
SMILES
CC(C)OC1CCC(CC1)C(=O)N2CC3=C(NC4=C2C=C(C=C4)N5CCOCC5)N=CC=C3
InChI
InChI=1S/C26H34N4O3/c1-18(2)33-22-8-5-19(6-9-22)26(31)30-17-20-4-3-11-27-25(20)28-23-10-7-21(16-24(23)30)29-12-14-32-15-13-29/h3-4,7,10-11,16,18-19,22H,5-6,8-9,12-15,17H2,1-2H3,(H,27,28)
InChIKey
FFJIUZWEHCMKKS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of IDH1 Inhibitor 5
CAS: 1940128-37-9
CID: 121389678
Formula: C26H34N4O3
MW: 450.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight450.6
XLogP33.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass450.26309096
Monoisotopic Mass450.26309096
Topological Polar Surface Area66.9 Ų
Heavy Atom Count33
Formal Charge0
Complexity647
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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