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

C29H30Cl2N2O3 — CID 25010911

IUPAC1-(3,4-dichlorobenzoyl)-4-[(2S)-1-[(3-methylphenyl)methoxy]-3-phenylpropan-2-yl]-1,4-diazepan-5-one
SMILESCc1cccc(COCC(Cc2ccccc2)N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CCC2=O)c1
InChIInChI=1S/C29H30Cl2N2O3/c1-21-6-5-9-23(16-21)19-36-20-25(17-22-7-3-2-4-8-22)33-15-14-32(13-12-28(33)34)29(35)24-10-11-26(30)27(31)18-24/h2-11,16,18,25H,12-15,17,19-20H2,1H3
InChIKeyNNJDVHZVYPIAND-UHFFFAOYSA-N
MW525.48 g/mol
LogP5.80
Rot. Bonds8

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

1-(3,4-dichlorobenzoyl)-4-[(2S)-1-[(3-methylphenyl)methoxy]-3-phenylpropan-2-yl]-1,4-diazepan-5-one (PubChem CID 25010911) has the molecular formula C29H30Cl2N2O3 and a molecular weight of 525.48 g/mol. Its IUPAC name is 1-(3,4-dichlorobenzoyl)-4-[(2S)-1-[(3-methylphenyl)methoxy]-3-phenylpropan-2-yl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(3,4-dichlorobenzoyl)-4-[(2S)-1-[(3-methylphenyl)methoxy]-3-phenylpropan-2-yl]-1,4-diazepan-5-one
PubChem CID25010911
Molecular FormulaC29H30Cl2N2O3
Molecular Weight525.48 g/mol
Exact Mass524.16
IUPAC Name1-(3,4-dichlorobenzoyl)-4-[(2S)-1-[(3-methylphenyl)methoxy]-3-phenylpropan-2-yl]-1,4-diazepan-5-one
SMILESCc1cccc(COCC(Cc2ccccc2)N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CCC2=O)c1
InChIInChI=1S/C29H30Cl2N2O3/c1-21-6-5-9-23(16-21)19-36-20-25(17-22-7-3-2-4-8-22)33-15-14-32(13-12-28(33)34)29(35)24-10-11-26(30)27(31)18-24/h2-11,16,18,25H,12-15,17,19-20H2,1H3
InChIKeyNNJDVHZVYPIAND-UHFFFAOYSA-N
XLogP5.80
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.48
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorobenzoyl)-4-[(2S)-1-[(3-methylphenyl)methoxy]-3-phenylpropan-2-yl]-1,4-diazepan-5-one?
The IUPAC name of 1-(3,4-dichlorobenzoyl)-4-[(2S)-1-[(3-methylphenyl)methoxy]-3-phenylpropan-2-yl]-1,4-diazepan-5-one (CID 25010911) is 1-(3,4-dichlorobenzoyl)-4-[(2S)-1-[(3-methylphenyl)methoxy]-3-phenylpropan-2-yl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-(3,4-dichlorobenzoyl)-4-[(2S)-1-[(3-methylphenyl)methoxy]-3-phenylpropan-2-yl]-1,4-diazepan-5-one?
The canonical SMILES for 1-(3,4-dichlorobenzoyl)-4-[(2S)-1-[(3-methylphenyl)methoxy]-3-phenylpropan-2-yl]-1,4-diazepan-5-one is Cc1cccc(COCC(Cc2ccccc2)N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CCC2=O)c1.
What is the InChIKey of 1-(3,4-dichlorobenzoyl)-4-[(2S)-1-[(3-methylphenyl)methoxy]-3-phenylpropan-2-yl]-1,4-diazepan-5-one?
The InChIKey is NNJDVHZVYPIAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30Cl2N2O3/c1-21-6-5-9-23(16-21)19-36-20-25(17-22-7-3-2-4-8-22)33-15-14-32(13-12-28(33)34)29(35)24-10-11-26(30)27(31)18-24/h2-11,16,18,25H,12-15,17,19-20H2,1H3.
What are the key properties of 1-(3,4-dichlorobenzoyl)-4-[(2S)-1-[(3-methylphenyl)methoxy]-3-phenylpropan-2-yl]-1,4-diazepan-5-one?
1-(3,4-dichlorobenzoyl)-4-[(2S)-1-[(3-methylphenyl)methoxy]-3-phenylpropan-2-yl]-1,4-diazepan-5-one has a molecular weight of 525.48 g/mol, XLogP of 5.80, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorobenzoyl)-4-[(2S)-1-[(3-methylphenyl)methoxy]-3-phenylpropan-2-yl]-1,4-diazepan-5-one is sourced from PubChem (CID 25010911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).