N-[5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-cyclohexylpropanamide

C25H36N4O2 — CID 23353144

IUPACN-[5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-cyclohexylpropanamide
SMILESCN1C(=O)C(NC(=O)CCC2CCCCC2)N=C(N2CCCCCC2)c2ccccc21
InChIInChI=1S/C25H36N4O2/c1-28-21-14-8-7-13-20(21)24(29-17-9-2-3-10-18-29)27-23(25(28)31)26-22(30)16-15-19-11-5-4-6-12-19/h7-8,13-14,19,23H,2-6,9-12,15-18H2,1H3,(H,26,30)
InChIKeyBAJIKXKJMUVZQO-UHFFFAOYSA-N
MW424.59 g/mol
LogP4.09
Rot. Bonds4

About N-[5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-cyclohexylpropanamide

N-[5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-cyclohexylpropanamide (PubChem CID 23353144) has the molecular formula C25H36N4O2 and a molecular weight of 424.59 g/mol. Its IUPAC name is N-[5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-cyclohexylpropanamide.

Molecular Properties

Compound NameN-[5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-cyclohexylpropanamide
PubChem CID23353144
Molecular FormulaC25H36N4O2
Molecular Weight424.59 g/mol
Exact Mass424.28
IUPAC NameN-[5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-cyclohexylpropanamide
SMILESCN1C(=O)C(NC(=O)CCC2CCCCC2)N=C(N2CCCCCC2)c2ccccc21
InChIInChI=1S/C25H36N4O2/c1-28-21-14-8-7-13-20(21)24(29-17-9-2-3-10-18-29)27-23(25(28)31)26-22(30)16-15-19-11-5-4-6-12-19/h7-8,13-14,19,23H,2-6,9-12,15-18H2,1H3,(H,26,30)
InChIKeyBAJIKXKJMUVZQO-UHFFFAOYSA-N
XLogP4.09
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-cyclohexylpropanamide with MolForge

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Launch Full Analysis

Related Compounds

N-[5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-4-phenylbutanamide
CID 10274447
3-cyclohexyl-N-(1-methyl-2-oxo-5-propan-2-yl-3H-1,4-benzodiazepin-3-yl)propanamide
CID 18969043
N-[5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-4-chlorobenzamide
CID 101143532
(2R,3S)-N-[(3S)-5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(cyclopropylmethyl)-3-hydroxyheptanamide
CID 69285302
2-(cyclopropylmethyl)-3-hydroxy-N-[(3S)-1-methyl-2-oxo-5-pyrrolidin-1-yl-3H-1,4-benzodiazepin-3-yl]heptanamide
CID 68947000
(2R,3S)-2-(cyclopropylmethyl)-3-hydroxy-N-(1-methyl-2-oxo-5-pyrrolidin-1-yl-3H-1,4-benzodiazepin-3-yl)heptanamide
CID 154430917
1-[5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
CID 10364786
1-[(3R)-5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 67780564
(2S)-2-(3-cyclopentylpropanoylamino)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide
CID 10456970
3-cyclohexyl-N-(2-oxo-5-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-3-yl)propanamide
CID 19045832
3-amino-5-(azepan-1-yl)-1-methyl-3H-1,4-benzodiazepin-2-one
CID 22135303
1-[(3R)-1-methyl-5-(4-methylpiperazin-1-yl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(4-methylphenyl)urea
CID 67834652

Frequently Asked Questions

What is the IUPAC name of N-[5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-cyclohexylpropanamide?
The IUPAC name of N-[5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-cyclohexylpropanamide (CID 23353144) is N-[5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-cyclohexylpropanamide.
What is the SMILES notation for N-[5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-cyclohexylpropanamide?
The canonical SMILES for N-[5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-cyclohexylpropanamide is CN1C(=O)C(NC(=O)CCC2CCCCC2)N=C(N2CCCCCC2)c2ccccc21.
What is the InChIKey of N-[5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-cyclohexylpropanamide?
The InChIKey is BAJIKXKJMUVZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O2/c1-28-21-14-8-7-13-20(21)24(29-17-9-2-3-10-18-29)27-23(25(28)31)26-22(30)16-15-19-11-5-4-6-12-19/h7-8,13-14,19,23H,2-6,9-12,15-18H2,1H3,(H,26,30).
What are the key properties of N-[5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-cyclohexylpropanamide?
N-[5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-cyclohexylpropanamide has a molecular weight of 424.59 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-cyclohexylpropanamide is sourced from PubChem (CID 23353144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).