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

C27H31N3O3 — CID 110230328

IUPAC1-[(2,3-dimethoxyphenyl)methyl]-4-methyl-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
SMILESCOc1cccc(CN2CCN(C)C(=O)C(Cc3cccc(-c4cccnc4)c3)C2)c1OC
InChIInChI=1S/C27H31N3O3/c1-29-13-14-30(18-23-9-5-11-25(32-2)26(23)33-3)19-24(27(29)31)16-20-7-4-8-21(15-20)22-10-6-12-28-17-22/h4-12,15,17,24H,13-14,16,18-19H2,1-3H3
InChIKeyRKLOCUJQHCLNPL-UHFFFAOYSA-N
MW445.56 g/mol
LogP3.90
Rot. Bonds7

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

1-[(2,3-dimethoxyphenyl)methyl]-4-methyl-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one (PubChem CID 110230328) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is 1-[(2,3-dimethoxyphenyl)methyl]-4-methyl-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[(2,3-dimethoxyphenyl)methyl]-4-methyl-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
PubChem CID110230328
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC Name1-[(2,3-dimethoxyphenyl)methyl]-4-methyl-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
SMILESCOc1cccc(CN2CCN(C)C(=O)C(Cc3cccc(-c4cccnc4)c3)C2)c1OC
InChIInChI=1S/C27H31N3O3/c1-29-13-14-30(18-23-9-5-11-25(32-2)26(23)33-3)19-24(27(29)31)16-20-7-4-8-21(15-20)22-10-6-12-28-17-22/h4-12,15,17,24H,13-14,16,18-19H2,1-3H3
InChIKeyRKLOCUJQHCLNPL-UHFFFAOYSA-N
XLogP3.90
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(2,3-dimethoxyphenyl)methyl]-4-methyl-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-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-[(2,3-dimethoxyphenyl)methyl]-4-methyl-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[(2,3-dimethoxyphenyl)methyl]-4-methyl-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one (CID 110230328) is 1-[(2,3-dimethoxyphenyl)methyl]-4-methyl-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[(2,3-dimethoxyphenyl)methyl]-4-methyl-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[(2,3-dimethoxyphenyl)methyl]-4-methyl-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one is COc1cccc(CN2CCN(C)C(=O)C(Cc3cccc(-c4cccnc4)c3)C2)c1OC.
What is the InChIKey of 1-[(2,3-dimethoxyphenyl)methyl]-4-methyl-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one?
The InChIKey is RKLOCUJQHCLNPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-29-13-14-30(18-23-9-5-11-25(32-2)26(23)33-3)19-24(27(29)31)16-20-7-4-8-21(15-20)22-10-6-12-28-17-22/h4-12,15,17,24H,13-14,16,18-19H2,1-3H3.
What are the key properties of 1-[(2,3-dimethoxyphenyl)methyl]-4-methyl-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one?
1-[(2,3-dimethoxyphenyl)methyl]-4-methyl-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one has a molecular weight of 445.56 g/mol, XLogP of 3.90, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-dimethoxyphenyl)methyl]-4-methyl-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 110230328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).