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

C26H32N4O2 — CID 10274447

IUPACN-[5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-4-phenylbutanamide
SMILESCN1C(=O)C(NC(=O)CCCc2ccccc2)N=C(N2CCCCCC2)c2ccccc21
InChIInChI=1S/C26H32N4O2/c1-29-22-16-8-7-15-21(22)25(30-18-9-2-3-10-19-30)28-24(26(29)32)27-23(31)17-11-14-20-12-5-4-6-13-20/h4-8,12-13,15-16,24H,2-3,9-11,14,17-19H2,1H3,(H,27,31)
InChIKeyKMSXTWJJQAZYHG-UHFFFAOYSA-N
MW432.57 g/mol
LogP3.75
Rot. Bonds5

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

N-[5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-4-phenylbutanamide (PubChem CID 10274447) has the molecular formula C26H32N4O2 and a molecular weight of 432.57 g/mol. Its IUPAC name is N-[5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-4-phenylbutanamide.

Molecular Properties

Compound NameN-[5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-4-phenylbutanamide
PubChem CID10274447
Molecular FormulaC26H32N4O2
Molecular Weight432.57 g/mol
Exact Mass432.25
IUPAC NameN-[5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-4-phenylbutanamide
SMILESCN1C(=O)C(NC(=O)CCCc2ccccc2)N=C(N2CCCCCC2)c2ccccc21
InChIInChI=1S/C26H32N4O2/c1-29-22-16-8-7-15-21(22)25(30-18-9-2-3-10-19-30)28-24(26(29)32)27-23(31)17-11-14-20-12-5-4-6-13-20/h4-8,12-13,15-16,24H,2-3,9-11,14,17-19H2,1H3,(H,27,31)
InChIKeyKMSXTWJJQAZYHG-UHFFFAOYSA-N
XLogP3.75
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-cyclohexylpropanamide
CID 23353144
N-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-4-phenylbutanamide
CID 22854095
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
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
2-(cyclopropylmethyl)-3-hydroxy-N-[(3S)-1-methyl-5-(4-methylpiperazin-1-yl)-2-oxo-3H-1,4-benzodiazepin-3-yl]heptanamide
CID 68950379
3-cyclohexyl-N-(1-methyl-2-oxo-5-propan-2-yl-3H-1,4-benzodiazepin-3-yl)propanamide
CID 18969043

Frequently Asked Questions

What is the IUPAC name of N-[5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-4-phenylbutanamide?
The IUPAC name of N-[5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-4-phenylbutanamide (CID 10274447) is N-[5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-4-phenylbutanamide.
What is the SMILES notation for N-[5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-4-phenylbutanamide?
The canonical SMILES for N-[5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-4-phenylbutanamide is CN1C(=O)C(NC(=O)CCCc2ccccc2)N=C(N2CCCCCC2)c2ccccc21.
What is the InChIKey of N-[5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-4-phenylbutanamide?
The InChIKey is KMSXTWJJQAZYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O2/c1-29-22-16-8-7-15-21(22)25(30-18-9-2-3-10-19-30)28-24(26(29)32)27-23(31)17-11-14-20-12-5-4-6-13-20/h4-8,12-13,15-16,24H,2-3,9-11,14,17-19H2,1H3,(H,27,31).
What are the key properties of N-[5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-4-phenylbutanamide?
N-[5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-4-phenylbutanamide has a molecular weight of 432.57 g/mol, XLogP of 3.75, 5 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]-4-phenylbutanamide is sourced from PubChem (CID 10274447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).