(6R)-1-(3-methoxybenzoyl)-4-methyl-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one

C27H28N2O3 — CID 92608542

IUPAC(6R)-1-(3-methoxybenzoyl)-4-methyl-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
SMILESCOc1cccc(C(=O)N2CCN(C)C(=O)[C@H](Cc3ccccc3-c3ccccc3)C2)c1
InChIInChI=1S/C27H28N2O3/c1-28-15-16-29(27(31)22-12-8-13-24(18-22)32-2)19-23(26(28)30)17-21-11-6-7-14-25(21)20-9-4-3-5-10-20/h3-14,18,23H,15-17,19H2,1-2H3/t23-/m1/s1
InChIKeyNFTXTWHHHYWKMD-HSZRJFAPSA-N
MW428.53 g/mol
LogP4.14
Rot. Bonds5

About (6R)-1-(3-methoxybenzoyl)-4-methyl-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one

(6R)-1-(3-methoxybenzoyl)-4-methyl-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one (PubChem CID 92608542) has the molecular formula C27H28N2O3 and a molecular weight of 428.53 g/mol. Its IUPAC name is (6R)-1-(3-methoxybenzoyl)-4-methyl-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name(6R)-1-(3-methoxybenzoyl)-4-methyl-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
PubChem CID92608542
Molecular FormulaC27H28N2O3
Molecular Weight428.53 g/mol
Exact Mass428.21
IUPAC Name(6R)-1-(3-methoxybenzoyl)-4-methyl-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
SMILESCOc1cccc(C(=O)N2CCN(C)C(=O)[C@H](Cc3ccccc3-c3ccccc3)C2)c1
InChIInChI=1S/C27H28N2O3/c1-28-15-16-29(27(31)22-12-8-13-24(18-22)32-2)19-23(26(28)30)17-21-11-6-7-14-25(21)20-9-4-3-5-10-20/h3-14,18,23H,15-17,19H2,1-2H3/t23-/m1/s1
InChIKeyNFTXTWHHHYWKMD-HSZRJFAPSA-N
XLogP4.14
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-methoxybenzoyl)-4-methyl-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 110230214
1-benzoyl-6-[[2-(2-methoxyphenyl)phenyl]methyl]-4-methyl-1,4-diazepan-5-one
CID 110229967
6-[[2-(2-methoxyphenyl)phenyl]methyl]-4-methyl-1-(2-phenylacetyl)-1,4-diazepan-5-one
CID 110229970
1-[2-(3-methoxyphenyl)acetyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 110245735
(6S)-6-[[2-(3-fluorophenyl)phenyl]methyl]-4-methyl-1-(2-pyridin-3-ylacetyl)-1,4-diazepan-5-one
CID 92608520
(3S)-4-(3-methoxybenzoyl)-1-propyl-3-[(2-pyridin-4-ylphenyl)methyl]piperazin-2-one
CID 129455424
(6S)-1-(2-methoxyacetyl)-4-methyl-6-[(2-thiophen-2-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92608585
(6S)-4-ethyl-6-[(2-phenylphenyl)methyl]-1-(1-propan-2-ylpyrazole-4-carbonyl)-1,4-diazepan-5-one
CID 92591610
[(3R,4R)-3-benzyl-4-methoxypiperidin-1-yl]-(3-methoxyphenyl)methanone
CID 124788856
2-[3-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 108534205
(3S)-3-[[2-(4-fluorophenyl)phenyl]methyl]-4-(2-methoxypyridine-4-carbonyl)-1-methylpiperazin-2-one
CID 125026438
(6R)-4-ethyl-1-(5-hydroxypyridine-3-carbonyl)-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 124987167

Frequently Asked Questions

What is the IUPAC name of (6R)-1-(3-methoxybenzoyl)-4-methyl-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one?
The IUPAC name of (6R)-1-(3-methoxybenzoyl)-4-methyl-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one (CID 92608542) is (6R)-1-(3-methoxybenzoyl)-4-methyl-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one.
What is the SMILES notation for (6R)-1-(3-methoxybenzoyl)-4-methyl-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one?
The canonical SMILES for (6R)-1-(3-methoxybenzoyl)-4-methyl-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one is COc1cccc(C(=O)N2CCN(C)C(=O)[C@H](Cc3ccccc3-c3ccccc3)C2)c1.
What is the InChIKey of (6R)-1-(3-methoxybenzoyl)-4-methyl-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one?
The InChIKey is NFTXTWHHHYWKMD-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H28N2O3/c1-28-15-16-29(27(31)22-12-8-13-24(18-22)32-2)19-23(26(28)30)17-21-11-6-7-14-25(21)20-9-4-3-5-10-20/h3-14,18,23H,15-17,19H2,1-2H3/t23-/m1/s1.
What are the key properties of (6R)-1-(3-methoxybenzoyl)-4-methyl-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one?
(6R)-1-(3-methoxybenzoyl)-4-methyl-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one has a molecular weight of 428.53 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-1-(3-methoxybenzoyl)-4-methyl-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 92608542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).