1-[4-(2-phenoxybenzoyl)-1,4-diazepan-1-yl]-2-pyridin-2-ylethanone

C25H25N3O3 — CID 47084885

IUPAC1-[4-(2-phenoxybenzoyl)-1,4-diazepan-1-yl]-2-pyridin-2-ylethanone
SMILESO=C(Cc1ccccn1)N1CCCN(C(=O)c2ccccc2Oc2ccccc2)CC1
InChIInChI=1S/C25H25N3O3/c29-24(19-20-9-6-7-14-26-20)27-15-8-16-28(18-17-27)25(30)22-12-4-5-13-23(22)31-21-10-2-1-3-11-21/h1-7,9-14H,8,15-19H2
InChIKeyLGYDZCKSLQTKCZ-UHFFFAOYSA-N
MW415.49 g/mol
LogP3.79
Rot. Bonds5

About 1-[4-(2-phenoxybenzoyl)-1,4-diazepan-1-yl]-2-pyridin-2-ylethanone

1-[4-(2-phenoxybenzoyl)-1,4-diazepan-1-yl]-2-pyridin-2-ylethanone (PubChem CID 47084885) has the molecular formula C25H25N3O3 and a molecular weight of 415.49 g/mol. Its IUPAC name is 1-[4-(2-phenoxybenzoyl)-1,4-diazepan-1-yl]-2-pyridin-2-ylethanone.

Molecular Properties

Compound Name1-[4-(2-phenoxybenzoyl)-1,4-diazepan-1-yl]-2-pyridin-2-ylethanone
PubChem CID47084885
Molecular FormulaC25H25N3O3
Molecular Weight415.49 g/mol
Exact Mass415.19
IUPAC Name1-[4-(2-phenoxybenzoyl)-1,4-diazepan-1-yl]-2-pyridin-2-ylethanone
SMILESO=C(Cc1ccccn1)N1CCCN(C(=O)c2ccccc2Oc2ccccc2)CC1
InChIInChI=1S/C25H25N3O3/c29-24(19-20-9-6-7-14-26-20)27-15-8-16-28(18-17-27)25(30)22-12-4-5-13-23(22)31-21-10-2-1-3-11-21/h1-7,9-14H,8,15-19H2
InChIKeyLGYDZCKSLQTKCZ-UHFFFAOYSA-N
XLogP3.79
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-(2-phenoxybenzoyl)-1,4-diazepan-1-yl]-2-pyridin-2-ylethanone with MolForge

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

Launch Full Analysis

Related Compounds

2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(2-phenoxybenzoyl)piperazin-1-yl]ethanone
CID 86877703
cyclopentyl-[4-(2-phenoxybenzoyl)piperazin-1-yl]methanone
CID 38390849
2-pyridin-2-yl-1-[4-[4-(2,2,2-trifluoroethoxy)benzoyl]piperazin-1-yl]ethanone
CID 56521147
(2-phenoxyphenyl)-[(3R)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]methanone
CID 52808285
1-[4-(5-chloro-2-propan-2-yloxybenzoyl)piperazin-1-yl]-2-pyridin-2-ylethanone
CID 56520625
1-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]-2-phenoxyethanone
CID 110798222
2-pyridin-2-yl-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 110696951
(2-phenoxyphenyl)-(4-pyridazin-3-ylpiperazin-1-yl)methanone
CID 121060375
2-phenyl-1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110808251
(4-methylsulfonylpiperazin-1-yl)-(2-phenoxyphenyl)methanone
CID 51252114
2-pyridin-2-yl-1-[4-(2-pyridin-3-ylquinoline-4-carbonyl)piperazin-1-yl]ethanone
CID 56522168
1-[4-(2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carbonyl)piperazin-1-yl]-2-pyridin-2-ylethanone
CID 56520501

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-phenoxybenzoyl)-1,4-diazepan-1-yl]-2-pyridin-2-ylethanone?
The IUPAC name of 1-[4-(2-phenoxybenzoyl)-1,4-diazepan-1-yl]-2-pyridin-2-ylethanone (CID 47084885) is 1-[4-(2-phenoxybenzoyl)-1,4-diazepan-1-yl]-2-pyridin-2-ylethanone.
What is the SMILES notation for 1-[4-(2-phenoxybenzoyl)-1,4-diazepan-1-yl]-2-pyridin-2-ylethanone?
The canonical SMILES for 1-[4-(2-phenoxybenzoyl)-1,4-diazepan-1-yl]-2-pyridin-2-ylethanone is O=C(Cc1ccccn1)N1CCCN(C(=O)c2ccccc2Oc2ccccc2)CC1.
What is the InChIKey of 1-[4-(2-phenoxybenzoyl)-1,4-diazepan-1-yl]-2-pyridin-2-ylethanone?
The InChIKey is LGYDZCKSLQTKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3/c29-24(19-20-9-6-7-14-26-20)27-15-8-16-28(18-17-27)25(30)22-12-4-5-13-23(22)31-21-10-2-1-3-11-21/h1-7,9-14H,8,15-19H2.
What are the key properties of 1-[4-(2-phenoxybenzoyl)-1,4-diazepan-1-yl]-2-pyridin-2-ylethanone?
1-[4-(2-phenoxybenzoyl)-1,4-diazepan-1-yl]-2-pyridin-2-ylethanone has a molecular weight of 415.49 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-phenoxybenzoyl)-1,4-diazepan-1-yl]-2-pyridin-2-ylethanone is sourced from PubChem (CID 47084885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).