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

C27H28N2O4 — CID 110230387

IUPAC1-(2,3-dimethoxybenzoyl)-6-[(3-phenylphenyl)methyl]-1,4-diazepan-5-one
SMILESCOc1cccc(C(=O)N2CCNC(=O)C(Cc3cccc(-c4ccccc4)c3)C2)c1OC
InChIInChI=1S/C27H28N2O4/c1-32-24-13-7-12-23(25(24)33-2)27(31)29-15-14-28-26(30)22(18-29)17-19-8-6-11-21(16-19)20-9-4-3-5-10-20/h3-13,16,22H,14-15,17-18H2,1-2H3,(H,28,30)
InChIKeyMEEAHOBCXOWFCZ-UHFFFAOYSA-N
MW444.53 g/mol
LogP3.80
Rot. Bonds6

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

1-(2,3-dimethoxybenzoyl)-6-[(3-phenylphenyl)methyl]-1,4-diazepan-5-one (PubChem CID 110230387) has the molecular formula C27H28N2O4 and a molecular weight of 444.53 g/mol. Its IUPAC name is 1-(2,3-dimethoxybenzoyl)-6-[(3-phenylphenyl)methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(2,3-dimethoxybenzoyl)-6-[(3-phenylphenyl)methyl]-1,4-diazepan-5-one
PubChem CID110230387
Molecular FormulaC27H28N2O4
Molecular Weight444.53 g/mol
Exact Mass444.20
IUPAC Name1-(2,3-dimethoxybenzoyl)-6-[(3-phenylphenyl)methyl]-1,4-diazepan-5-one
SMILESCOc1cccc(C(=O)N2CCNC(=O)C(Cc3cccc(-c4ccccc4)c3)C2)c1OC
InChIInChI=1S/C27H28N2O4/c1-32-24-13-7-12-23(25(24)33-2)27(31)29-15-14-28-26(30)22(18-29)17-19-8-6-11-21(16-19)20-9-4-3-5-10-20/h3-13,16,22H,14-15,17-18H2,1-2H3,(H,28,30)
InChIKeyMEEAHOBCXOWFCZ-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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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethoxybenzoyl)-6-[(3-phenylphenyl)methyl]-1,4-diazepan-5-one?
The IUPAC name of 1-(2,3-dimethoxybenzoyl)-6-[(3-phenylphenyl)methyl]-1,4-diazepan-5-one (CID 110230387) is 1-(2,3-dimethoxybenzoyl)-6-[(3-phenylphenyl)methyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-(2,3-dimethoxybenzoyl)-6-[(3-phenylphenyl)methyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-(2,3-dimethoxybenzoyl)-6-[(3-phenylphenyl)methyl]-1,4-diazepan-5-one is COc1cccc(C(=O)N2CCNC(=O)C(Cc3cccc(-c4ccccc4)c3)C2)c1OC.
What is the InChIKey of 1-(2,3-dimethoxybenzoyl)-6-[(3-phenylphenyl)methyl]-1,4-diazepan-5-one?
The InChIKey is MEEAHOBCXOWFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O4/c1-32-24-13-7-12-23(25(24)33-2)27(31)29-15-14-28-26(30)22(18-29)17-19-8-6-11-21(16-19)20-9-4-3-5-10-20/h3-13,16,22H,14-15,17-18H2,1-2H3,(H,28,30).
What are the key properties of 1-(2,3-dimethoxybenzoyl)-6-[(3-phenylphenyl)methyl]-1,4-diazepan-5-one?
1-(2,3-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-(2,3-dimethoxybenzoyl)-6-[(3-phenylphenyl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 110230387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).