1-(2-methoxy-3-methylbenzoyl)-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one

C26H27N3O3 — CID 110230487

IUPAC1-(2-methoxy-3-methylbenzoyl)-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
SMILESCOc1c(C)cccc1C(=O)N1CCNC(=O)C(Cc2ccc(-c3cccnc3)cc2)C1
InChIInChI=1S/C26H27N3O3/c1-18-5-3-7-23(24(18)32-2)26(31)29-14-13-28-25(30)22(17-29)15-19-8-10-20(11-9-19)21-6-4-12-27-16-21/h3-12,16,22H,13-15,17H2,1-2H3,(H,28,30)
InChIKeyGEQKUIDVGXTLKV-UHFFFAOYSA-N
MW429.52 g/mol
LogP3.50
Rot. Bonds5

About 1-(2-methoxy-3-methylbenzoyl)-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one

1-(2-methoxy-3-methylbenzoyl)-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one (PubChem CID 110230487) has the molecular formula C26H27N3O3 and a molecular weight of 429.52 g/mol. Its IUPAC name is 1-(2-methoxy-3-methylbenzoyl)-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(2-methoxy-3-methylbenzoyl)-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
PubChem CID110230487
Molecular FormulaC26H27N3O3
Molecular Weight429.52 g/mol
Exact Mass429.21
IUPAC Name1-(2-methoxy-3-methylbenzoyl)-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
SMILESCOc1c(C)cccc1C(=O)N1CCNC(=O)C(Cc2ccc(-c3cccnc3)cc2)C1
InChIInChI=1S/C26H27N3O3/c1-18-5-3-7-23(24(18)32-2)26(31)29-14-13-28-25(30)22(17-29)15-19-8-10-20(11-9-19)21-6-4-12-27-16-21/h3-12,16,22H,13-15,17H2,1-2H3,(H,28,30)
InChIKeyGEQKUIDVGXTLKV-UHFFFAOYSA-N
XLogP3.50
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,3-dimethoxybenzoyl)-6-[(3-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 110230387
6-[[3-(4-fluorophenyl)phenyl]methyl]-1-(2-methoxybenzoyl)-1,4-diazepan-5-one
CID 110229952
1-(2,5-dimethoxybenzoyl)-6-[(3-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 110230383
(6S)-6-[[4-(3-methylphenyl)phenyl]methyl]-1-[(2S)-5-oxopyrrolidine-2-carbonyl]-1,4-diazepan-5-one
CID 92561058
(2R)-4-(2-methoxy-3-methylbenzoyl)-2-[(4-pyridin-3-ylphenyl)methyl]morpholine-2-carboxamide
CID 95848975
(6S)-6-[[4-(4-methoxyphenyl)phenyl]methyl]-1-propanoyl-1,4-diazepan-5-one
CID 95850745
(6S)-6-[[4-(4-methoxyphenyl)phenyl]methyl]-1-(1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-5-one
CID 95850747
(6R)-1-[2-(4-methoxyphenyl)acetyl]-6-[[3-(2-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one
CID 92562187
(6R)-6-[[3-(4-fluorophenyl)phenyl]methyl]-1-[2-(3-methoxyphenyl)acetyl]-1,4-diazepan-5-one
CID 92599382
6-[[3-(4-fluorophenyl)phenyl]methyl]-1-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-5-one
CID 110229956
1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-6-[[4-(3-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one
CID 110230573
(6R)-1-(3-fluorobenzoyl)-6-[[3-(4-fluorophenyl)phenyl]methyl]-1,4-diazepan-5-one
CID 92569606

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-3-methylbenzoyl)-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one?
The IUPAC name of 1-(2-methoxy-3-methylbenzoyl)-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one (CID 110230487) is 1-(2-methoxy-3-methylbenzoyl)-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-(2-methoxy-3-methylbenzoyl)-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-(2-methoxy-3-methylbenzoyl)-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one is COc1c(C)cccc1C(=O)N1CCNC(=O)C(Cc2ccc(-c3cccnc3)cc2)C1.
What is the InChIKey of 1-(2-methoxy-3-methylbenzoyl)-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one?
The InChIKey is GEQKUIDVGXTLKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3/c1-18-5-3-7-23(24(18)32-2)26(31)29-14-13-28-25(30)22(17-29)15-19-8-10-20(11-9-19)21-6-4-12-27-16-21/h3-12,16,22H,13-15,17H2,1-2H3,(H,28,30).
What are the key properties of 1-(2-methoxy-3-methylbenzoyl)-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one?
1-(2-methoxy-3-methylbenzoyl)-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one has a molecular weight of 429.52 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-3-methylbenzoyl)-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 110230487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).