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

C29H31ClN2O3 — CID 6099304

IUPAC4-[1-[(4-chlorophenyl)methoxy]-3-phenylpropan-2-yl]-1-(3-methylbenzoyl)-1,4-diazepan-5-one
SMILESCc1cccc(C(=O)N2CCC(=O)N(C(COCc3ccc(Cl)cc3)Cc3ccccc3)CC2)c1
InChIInChI=1S/C29H31ClN2O3/c1-22-6-5-9-25(18-22)29(34)31-15-14-28(33)32(17-16-31)27(19-23-7-3-2-4-8-23)21-35-20-24-10-12-26(30)13-11-24/h2-13,18,27H,14-17,19-21H2,1H3
InChIKeyXULGGNHFYJNCBE-UHFFFAOYSA-N
MW491.03 g/mol
LogP5.15
Rot. Bonds8

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

4-[1-[(4-chlorophenyl)methoxy]-3-phenylpropan-2-yl]-1-(3-methylbenzoyl)-1,4-diazepan-5-one (PubChem CID 6099304) has the molecular formula C29H31ClN2O3 and a molecular weight of 491.03 g/mol. Its IUPAC name is 4-[1-[(4-chlorophenyl)methoxy]-3-phenylpropan-2-yl]-1-(3-methylbenzoyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-[1-[(4-chlorophenyl)methoxy]-3-phenylpropan-2-yl]-1-(3-methylbenzoyl)-1,4-diazepan-5-one
PubChem CID6099304
Molecular FormulaC29H31ClN2O3
Molecular Weight491.03 g/mol
Exact Mass490.20
IUPAC Name4-[1-[(4-chlorophenyl)methoxy]-3-phenylpropan-2-yl]-1-(3-methylbenzoyl)-1,4-diazepan-5-one
SMILESCc1cccc(C(=O)N2CCC(=O)N(C(COCc3ccc(Cl)cc3)Cc3ccccc3)CC2)c1
InChIInChI=1S/C29H31ClN2O3/c1-22-6-5-9-25(18-22)29(34)31-15-14-28(33)32(17-16-31)27(19-23-7-3-2-4-8-23)21-35-20-24-10-12-26(30)13-11-24/h2-13,18,27H,14-17,19-21H2,1H3
InChIKeyXULGGNHFYJNCBE-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 4-[1-[(4-chlorophenyl)methoxy]-3-phenylpropan-2-yl]-1-(3-methylbenzoyl)-1,4-diazepan-5-one?
The IUPAC name of 4-[1-[(4-chlorophenyl)methoxy]-3-phenylpropan-2-yl]-1-(3-methylbenzoyl)-1,4-diazepan-5-one (CID 6099304) is 4-[1-[(4-chlorophenyl)methoxy]-3-phenylpropan-2-yl]-1-(3-methylbenzoyl)-1,4-diazepan-5-one.
What is the SMILES notation for 4-[1-[(4-chlorophenyl)methoxy]-3-phenylpropan-2-yl]-1-(3-methylbenzoyl)-1,4-diazepan-5-one?
The canonical SMILES for 4-[1-[(4-chlorophenyl)methoxy]-3-phenylpropan-2-yl]-1-(3-methylbenzoyl)-1,4-diazepan-5-one is Cc1cccc(C(=O)N2CCC(=O)N(C(COCc3ccc(Cl)cc3)Cc3ccccc3)CC2)c1.
What is the InChIKey of 4-[1-[(4-chlorophenyl)methoxy]-3-phenylpropan-2-yl]-1-(3-methylbenzoyl)-1,4-diazepan-5-one?
The InChIKey is XULGGNHFYJNCBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN2O3/c1-22-6-5-9-25(18-22)29(34)31-15-14-28(33)32(17-16-31)27(19-23-7-3-2-4-8-23)21-35-20-24-10-12-26(30)13-11-24/h2-13,18,27H,14-17,19-21H2,1H3.
What are the key properties of 4-[1-[(4-chlorophenyl)methoxy]-3-phenylpropan-2-yl]-1-(3-methylbenzoyl)-1,4-diazepan-5-one?
4-[1-[(4-chlorophenyl)methoxy]-3-phenylpropan-2-yl]-1-(3-methylbenzoyl)-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 4-[1-[(4-chlorophenyl)methoxy]-3-phenylpropan-2-yl]-1-(3-methylbenzoyl)-1,4-diazepan-5-one is sourced from PubChem (CID 6099304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).