(4R)-N-(4-cyanophenyl)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide

C18H16N4O2 — CID 121271731

IUPAC(4R)-N-(4-cyanophenyl)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide
SMILESC[C@@H]1CC(=O)Nc2cccc(C(=O)Nc3ccc(C#N)cc3)c2N1
InChIInChI=1S/C18H16N4O2/c1-11-9-16(23)22-15-4-2-3-14(17(15)20-11)18(24)21-13-7-5-12(10-19)6-8-13/h2-8,11,20H,9H2,1H3,(H,21,24)(H,22,23)/t11-/m1/s1
InChIKeyXCQYDZGJHFCFIA-LLVKDONJSA-N
MW320.35 g/mol
LogP2.95
Rot. Bonds2

About (4R)-N-(4-cyanophenyl)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide

(4R)-N-(4-cyanophenyl)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide (PubChem CID 121271731) has the molecular formula C18H16N4O2 and a molecular weight of 320.35 g/mol. Its IUPAC name is (4R)-N-(4-cyanophenyl)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide.

Molecular Properties

Compound Name(4R)-N-(4-cyanophenyl)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide
PubChem CID121271731
Molecular FormulaC18H16N4O2
Molecular Weight320.35 g/mol
Exact Mass320.13
IUPAC Name(4R)-N-(4-cyanophenyl)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide
SMILESC[C@@H]1CC(=O)Nc2cccc(C(=O)Nc3ccc(C#N)cc3)c2N1
InChIInChI=1S/C18H16N4O2/c1-11-9-16(23)22-15-4-2-3-14(17(15)20-11)18(24)21-13-7-5-12(10-19)6-8-13/h2-8,11,20H,9H2,1H3,(H,21,24)(H,22,23)/t11-/m1/s1
InChIKeyXCQYDZGJHFCFIA-LLVKDONJSA-N
XLogP2.95
TPSA94.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (4R)-N-(4-cyanophenyl)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide with MolForge

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Related Compounds

Dibenzepin
CID 9419
3-Benzyl-4-methyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione
CID 15649435
U 17660
CID 26008
5,10-Dihydro-11H-dibenzo(b,e)(1,4)diazepin-11-one
CID 201327
Cyclopeptine
CID 179574
5-((4-(4-(Diethylamino)butyl)-1-piperidinyl)acetyl)-10,11-dihydrobenzo(b,e)(1,4)diazepine-11-one
CID 372625
11-[2-(4-methylpiperazin-1-yl)acetyl]-5H-benzo[b][1,4]benzodiazepin-6-one
CID 13810575
5H-DIBENZO(b,e)(1,4)DIAZEPIN-11-ONE, 10,11-DIHYDRO-10-(2-(DIMETHYLAMINO)ETHYL)-
CID 25734
(4R)-N-benzyl-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide
CID 127053005
(3S)-3-benzyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 1502067
5-benzoyl-3-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one
CID 4381326
N-hydroxy-6-(6-oxo-11H-benzo[b][1,4]benzodiazepin-5-yl)hexanamide
CID 11849152

Frequently Asked Questions

What is the IUPAC name of (4R)-N-(4-cyanophenyl)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide?
The IUPAC name of (4R)-N-(4-cyanophenyl)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide (CID 121271731) is (4R)-N-(4-cyanophenyl)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide.
What is the SMILES notation for (4R)-N-(4-cyanophenyl)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide?
The canonical SMILES for (4R)-N-(4-cyanophenyl)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide is C[C@@H]1CC(=O)Nc2cccc(C(=O)Nc3ccc(C#N)cc3)c2N1.
What is the InChIKey of (4R)-N-(4-cyanophenyl)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide?
The InChIKey is XCQYDZGJHFCFIA-LLVKDONJSA-N. The full InChI is InChI=1S/C18H16N4O2/c1-11-9-16(23)22-15-4-2-3-14(17(15)20-11)18(24)21-13-7-5-12(10-19)6-8-13/h2-8,11,20H,9H2,1H3,(H,21,24)(H,22,23)/t11-/m1/s1.
What are the key properties of (4R)-N-(4-cyanophenyl)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide?
(4R)-N-(4-cyanophenyl)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide has a molecular weight of 320.35 g/mol, XLogP of 2.95, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-(4-cyanophenyl)-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide is sourced from PubChem (CID 121271731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).