1-cyclohexyl-4-(6-methylpyridine-2-carbonyl)-6-phenylmethoxy-1,4-diazepan-2-one

C25H31N3O3 — CID 45164529

IUPAC1-cyclohexyl-4-(6-methylpyridine-2-carbonyl)-6-phenylmethoxy-1,4-diazepan-2-one
SMILESCc1cccc(C(=O)N2CC(=O)N(C3CCCCC3)CC(OCc3ccccc3)C2)n1
InChIInChI=1S/C25H31N3O3/c1-19-9-8-14-23(26-19)25(30)27-15-22(31-18-20-10-4-2-5-11-20)16-28(24(29)17-27)21-12-6-3-7-13-21/h2,4-5,8-11,14,21-22H,3,6-7,12-13,15-18H2,1H3
InChIKeyRABBUGBRJYDZLW-UHFFFAOYSA-N
MW421.54 g/mol
LogP3.59
Rot. Bonds5

About 1-cyclohexyl-4-(6-methylpyridine-2-carbonyl)-6-phenylmethoxy-1,4-diazepan-2-one

1-cyclohexyl-4-(6-methylpyridine-2-carbonyl)-6-phenylmethoxy-1,4-diazepan-2-one (PubChem CID 45164529) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is 1-cyclohexyl-4-(6-methylpyridine-2-carbonyl)-6-phenylmethoxy-1,4-diazepan-2-one.

Molecular Properties

Compound Name1-cyclohexyl-4-(6-methylpyridine-2-carbonyl)-6-phenylmethoxy-1,4-diazepan-2-one
PubChem CID45164529
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name1-cyclohexyl-4-(6-methylpyridine-2-carbonyl)-6-phenylmethoxy-1,4-diazepan-2-one
SMILESCc1cccc(C(=O)N2CC(=O)N(C3CCCCC3)CC(OCc3ccccc3)C2)n1
InChIInChI=1S/C25H31N3O3/c1-19-9-8-14-23(26-19)25(30)27-15-22(31-18-20-10-4-2-5-11-20)16-28(24(29)17-27)21-12-6-3-7-13-21/h2,4-5,8-11,14,21-22H,3,6-7,12-13,15-18H2,1H3
InChIKeyRABBUGBRJYDZLW-UHFFFAOYSA-N
XLogP3.59
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-cyclohexyl-4-(6-methylpyridine-2-carbonyl)-6-phenylmethoxy-1,4-diazepan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-4-(6-methylpyridine-2-carbonyl)-6-phenylmethoxy-1,4-diazepan-2-one?
The IUPAC name of 1-cyclohexyl-4-(6-methylpyridine-2-carbonyl)-6-phenylmethoxy-1,4-diazepan-2-one (CID 45164529) is 1-cyclohexyl-4-(6-methylpyridine-2-carbonyl)-6-phenylmethoxy-1,4-diazepan-2-one.
What is the SMILES notation for 1-cyclohexyl-4-(6-methylpyridine-2-carbonyl)-6-phenylmethoxy-1,4-diazepan-2-one?
The canonical SMILES for 1-cyclohexyl-4-(6-methylpyridine-2-carbonyl)-6-phenylmethoxy-1,4-diazepan-2-one is Cc1cccc(C(=O)N2CC(=O)N(C3CCCCC3)CC(OCc3ccccc3)C2)n1.
What is the InChIKey of 1-cyclohexyl-4-(6-methylpyridine-2-carbonyl)-6-phenylmethoxy-1,4-diazepan-2-one?
The InChIKey is RABBUGBRJYDZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-19-9-8-14-23(26-19)25(30)27-15-22(31-18-20-10-4-2-5-11-20)16-28(24(29)17-27)21-12-6-3-7-13-21/h2,4-5,8-11,14,21-22H,3,6-7,12-13,15-18H2,1H3.
What are the key properties of 1-cyclohexyl-4-(6-methylpyridine-2-carbonyl)-6-phenylmethoxy-1,4-diazepan-2-one?
1-cyclohexyl-4-(6-methylpyridine-2-carbonyl)-6-phenylmethoxy-1,4-diazepan-2-one has a molecular weight of 421.54 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-4-(6-methylpyridine-2-carbonyl)-6-phenylmethoxy-1,4-diazepan-2-one is sourced from PubChem (CID 45164529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).