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

C27H31N3O3 — CID 110230446

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-4-methyl-6-[(4-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
SMILESCOc1ccc(CN2CCN(C)C(=O)C(Cc3ccc(-c4ccncc4)cc3)C2)cc1OC
InChIInChI=1S/C27H31N3O3/c1-29-14-15-30(18-21-6-9-25(32-2)26(17-21)33-3)19-24(27(29)31)16-20-4-7-22(8-5-20)23-10-12-28-13-11-23/h4-13,17,24H,14-16,18-19H2,1-3H3
InChIKeyGSHJIFVFEKAGHR-UHFFFAOYSA-N
MW445.56 g/mol
LogP3.90
Rot. Bonds7

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

1-[(3,4-dimethoxyphenyl)methyl]-4-methyl-6-[(4-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one (PubChem CID 110230446) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-4-methyl-6-[(4-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-4-methyl-6-[(4-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
PubChem CID110230446
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-4-methyl-6-[(4-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
SMILESCOc1ccc(CN2CCN(C)C(=O)C(Cc3ccc(-c4ccncc4)cc3)C2)cc1OC
InChIInChI=1S/C27H31N3O3/c1-29-14-15-30(18-21-6-9-25(32-2)26(17-21)33-3)19-24(27(29)31)16-20-4-7-22(8-5-20)23-10-12-28-13-11-23/h4-13,17,24H,14-16,18-19H2,1-3H3
InChIKeyGSHJIFVFEKAGHR-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-[(3,4-dimethoxyphenyl)methyl]-4-methyl-6-[(4-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one with MolForge

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Related Compounds

(6R)-4-propyl-1-(pyridin-4-ylmethyl)-6-[(4-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92587097
1-[(2,3-dimethoxyphenyl)methyl]-4-methyl-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 110230328
(6S)-4-ethyl-1-(pyridin-2-ylmethyl)-6-[(4-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92591406
(9aR)-2-[(3-fluoro-4-methoxyphenyl)methyl]-8-methyl-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one
CID 95225232
1-(cyclopropylmethyl)-4-ethyl-6-[(4-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
CID 110230453
4-[(3R)-1-[(3-ethoxy-4-methoxyphenyl)methyl]pyrrolidin-3-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one
CID 136735250
1-butyl-4-[(3,4-dimethoxyphenyl)methyl]piperazine
CID 174368866
4-[(2,3-dimethoxyphenyl)methyl]-1-methyl-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one
CID 110250476
4-[(4-methoxyphenyl)methyl]-1-methyl-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one
CID 110250474
(6S)-4-prop-2-enyl-1-(pyridin-4-ylmethyl)-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92548354
1-[(3,4-dimethoxyphenyl)methyl]-4-propan-2-ylpiperazine
CID 764481
1-[(3-fluorophenyl)methyl]-4-methyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 110230128

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-4-methyl-6-[(4-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-4-methyl-6-[(4-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one (CID 110230446) is 1-[(3,4-dimethoxyphenyl)methyl]-4-methyl-6-[(4-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-4-methyl-6-[(4-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-4-methyl-6-[(4-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one is COc1ccc(CN2CCN(C)C(=O)C(Cc3ccc(-c4ccncc4)cc3)C2)cc1OC.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-4-methyl-6-[(4-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one?
The InChIKey is GSHJIFVFEKAGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-29-14-15-30(18-21-6-9-25(32-2)26(17-21)33-3)19-24(27(29)31)16-20-4-7-22(8-5-20)23-10-12-28-13-11-23/h4-13,17,24H,14-16,18-19H2,1-3H3.
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-4-methyl-6-[(4-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one?
1-[(3,4-dimethoxyphenyl)methyl]-4-methyl-6-[(4-pyridin-4-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-[(3,4-dimethoxyphenyl)methyl]-4-methyl-6-[(4-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 110230446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).