1-(3-chlorobenzoyl)-4-[1-[(3-methylphenyl)methoxy]-3-phenylpropan-2-yl]-1,4-diazepan-5-one

C29H31ClN2O3 — CID 6098768

IUPAC1-(3-chlorobenzoyl)-4-[1-[(3-methylphenyl)methoxy]-3-phenylpropan-2-yl]-1,4-diazepan-5-one
SMILESCc1cccc(COCC(Cc2ccccc2)N2CCN(C(=O)c3cccc(Cl)c3)CCC2=O)c1
InChIInChI=1S/C29H31ClN2O3/c1-22-7-5-10-24(17-22)20-35-21-27(18-23-8-3-2-4-9-23)32-16-15-31(14-13-28(32)33)29(34)25-11-6-12-26(30)19-25/h2-12,17,19,27H,13-16,18,20-21H2,1H3
InChIKeyOLTSDRUPPAPMPL-UHFFFAOYSA-N
MW491.03 g/mol
LogP5.15
Rot. Bonds8

About 1-(3-chlorobenzoyl)-4-[1-[(3-methylphenyl)methoxy]-3-phenylpropan-2-yl]-1,4-diazepan-5-one

1-(3-chlorobenzoyl)-4-[1-[(3-methylphenyl)methoxy]-3-phenylpropan-2-yl]-1,4-diazepan-5-one (PubChem CID 6098768) has the molecular formula C29H31ClN2O3 and a molecular weight of 491.03 g/mol. Its IUPAC name is 1-(3-chlorobenzoyl)-4-[1-[(3-methylphenyl)methoxy]-3-phenylpropan-2-yl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(3-chlorobenzoyl)-4-[1-[(3-methylphenyl)methoxy]-3-phenylpropan-2-yl]-1,4-diazepan-5-one
PubChem CID6098768
Molecular FormulaC29H31ClN2O3
Molecular Weight491.03 g/mol
Exact Mass490.20
IUPAC Name1-(3-chlorobenzoyl)-4-[1-[(3-methylphenyl)methoxy]-3-phenylpropan-2-yl]-1,4-diazepan-5-one
SMILESCc1cccc(COCC(Cc2ccccc2)N2CCN(C(=O)c3cccc(Cl)c3)CCC2=O)c1
InChIInChI=1S/C29H31ClN2O3/c1-22-7-5-10-24(17-22)20-35-21-27(18-23-8-3-2-4-9-23)32-16-15-31(14-13-28(32)33)29(34)25-11-6-12-26(30)19-25/h2-12,17,19,27H,13-16,18,20-21H2,1H3
InChIKeyOLTSDRUPPAPMPL-UHFFFAOYSA-N
XLogP5.15
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.03
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorobenzoyl)-4-[1-[(3-methylphenyl)methoxy]-3-phenylpropan-2-yl]-1,4-diazepan-5-one?
The IUPAC name of 1-(3-chlorobenzoyl)-4-[1-[(3-methylphenyl)methoxy]-3-phenylpropan-2-yl]-1,4-diazepan-5-one (CID 6098768) is 1-(3-chlorobenzoyl)-4-[1-[(3-methylphenyl)methoxy]-3-phenylpropan-2-yl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-(3-chlorobenzoyl)-4-[1-[(3-methylphenyl)methoxy]-3-phenylpropan-2-yl]-1,4-diazepan-5-one?
The canonical SMILES for 1-(3-chlorobenzoyl)-4-[1-[(3-methylphenyl)methoxy]-3-phenylpropan-2-yl]-1,4-diazepan-5-one is Cc1cccc(COCC(Cc2ccccc2)N2CCN(C(=O)c3cccc(Cl)c3)CCC2=O)c1.
What is the InChIKey of 1-(3-chlorobenzoyl)-4-[1-[(3-methylphenyl)methoxy]-3-phenylpropan-2-yl]-1,4-diazepan-5-one?
The InChIKey is OLTSDRUPPAPMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN2O3/c1-22-7-5-10-24(17-22)20-35-21-27(18-23-8-3-2-4-9-23)32-16-15-31(14-13-28(32)33)29(34)25-11-6-12-26(30)19-25/h2-12,17,19,27H,13-16,18,20-21H2,1H3.
What are the key properties of 1-(3-chlorobenzoyl)-4-[1-[(3-methylphenyl)methoxy]-3-phenylpropan-2-yl]-1,4-diazepan-5-one?
1-(3-chlorobenzoyl)-4-[1-[(3-methylphenyl)methoxy]-3-phenylpropan-2-yl]-1,4-diazepan-5-one has a molecular weight of 491.03 g/mol, XLogP of 5.15, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorobenzoyl)-4-[1-[(3-methylphenyl)methoxy]-3-phenylpropan-2-yl]-1,4-diazepan-5-one is sourced from PubChem (CID 6098768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).