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

C27H28N2O4 — CID 110230383

IUPAC1-(2,5-dimethoxybenzoyl)-6-[(3-phenylphenyl)methyl]-1,4-diazepan-5-one
SMILESCOc1ccc(OC)c(C(=O)N2CCNC(=O)C(Cc3cccc(-c4ccccc4)c3)C2)c1
InChIInChI=1S/C27H28N2O4/c1-32-23-11-12-25(33-2)24(17-23)27(31)29-14-13-28-26(30)22(18-29)16-19-7-6-10-21(15-19)20-8-4-3-5-9-20/h3-12,15,17,22H,13-14,16,18H2,1-2H3,(H,28,30)
InChIKeyRPWOOMSVRVZYQV-UHFFFAOYSA-N
MW444.53 g/mol
LogP3.80
Rot. Bonds6

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

1-(2,5-dimethoxybenzoyl)-6-[(3-phenylphenyl)methyl]-1,4-diazepan-5-one (PubChem CID 110230383) has the molecular formula C27H28N2O4 and a molecular weight of 444.53 g/mol. Its IUPAC name is 1-(2,5-dimethoxybenzoyl)-6-[(3-phenylphenyl)methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(2,5-dimethoxybenzoyl)-6-[(3-phenylphenyl)methyl]-1,4-diazepan-5-one
PubChem CID110230383
Molecular FormulaC27H28N2O4
Molecular Weight444.53 g/mol
Exact Mass444.20
IUPAC Name1-(2,5-dimethoxybenzoyl)-6-[(3-phenylphenyl)methyl]-1,4-diazepan-5-one
SMILESCOc1ccc(OC)c(C(=O)N2CCNC(=O)C(Cc3cccc(-c4ccccc4)c3)C2)c1
InChIInChI=1S/C27H28N2O4/c1-32-23-11-12-25(33-2)24(17-23)27(31)29-14-13-28-26(30)22(18-29)16-19-7-6-10-21(15-19)20-8-4-3-5-9-20/h3-12,15,17,22H,13-14,16,18H2,1-2H3,(H,28,30)
InChIKeyRPWOOMSVRVZYQV-UHFFFAOYSA-N
XLogP3.80
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 53.80
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
(6R)-1-(2,5-dimethoxybenzoyl)-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92594502
6-[[3-(4-fluorophenyl)phenyl]methyl]-1-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-5-one
CID 110229956
(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-(2-methoxyphenyl)acetyl]-1,4-diazepan-5-one
CID 110229955
(6R)-1-[2-(4-methoxyphenyl)acetyl]-6-[[3-(2-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one
CID 92562187
1-[2-(3-methoxyphenyl)acetyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 110245735
(6R)-1-(3-fluorobenzoyl)-6-[[3-(4-fluorophenyl)phenyl]methyl]-1,4-diazepan-5-one
CID 92569606
1-(2-methoxy-3-methylbenzoyl)-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 110230487
(6S)-6-[[4-(4-methoxyphenyl)phenyl]methyl]-1-propanoyl-1,4-diazepan-5-one
CID 95850745
(6S)-1-[2-(4-methoxyphenyl)acetyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 92595514

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxybenzoyl)-6-[(3-phenylphenyl)methyl]-1,4-diazepan-5-one?
The IUPAC name of 1-(2,5-dimethoxybenzoyl)-6-[(3-phenylphenyl)methyl]-1,4-diazepan-5-one (CID 110230383) is 1-(2,5-dimethoxybenzoyl)-6-[(3-phenylphenyl)methyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-(2,5-dimethoxybenzoyl)-6-[(3-phenylphenyl)methyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-(2,5-dimethoxybenzoyl)-6-[(3-phenylphenyl)methyl]-1,4-diazepan-5-one is COc1ccc(OC)c(C(=O)N2CCNC(=O)C(Cc3cccc(-c4ccccc4)c3)C2)c1.
What is the InChIKey of 1-(2,5-dimethoxybenzoyl)-6-[(3-phenylphenyl)methyl]-1,4-diazepan-5-one?
The InChIKey is RPWOOMSVRVZYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O4/c1-32-23-11-12-25(33-2)24(17-23)27(31)29-14-13-28-26(30)22(18-29)16-19-7-6-10-21(15-19)20-8-4-3-5-9-20/h3-12,15,17,22H,13-14,16,18H2,1-2H3,(H,28,30).
What are the key properties of 1-(2,5-dimethoxybenzoyl)-6-[(3-phenylphenyl)methyl]-1,4-diazepan-5-one?
1-(2,5-dimethoxybenzoyl)-6-[(3-phenylphenyl)methyl]-1,4-diazepan-5-one has a molecular weight of 444.53 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxybenzoyl)-6-[(3-phenylphenyl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 110230383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).