2-[3-(3-chlorophenyl)-4-[2-(4-methoxyphenyl)acetyl]-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide

C34H34ClN3O4 — CID 69208371

IUPAC2-[3-(3-chlorophenyl)-4-[2-(4-methoxyphenyl)acetyl]-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide
SMILESCOc1ccc(CC(=O)N2C(C)CCN(C(Cc3cccc4ccccc34)C(N)=O)C(=O)C2c2cccc(Cl)c2)cc1
InChIInChI=1S/C34H34ClN3O4/c1-22-17-18-37(30(33(36)40)21-25-9-5-8-24-7-3-4-12-29(24)25)34(41)32(26-10-6-11-27(35)20-26)38(22)31(39)19-23-13-15-28(42-2)16-14-23/h3-16,20,22,30,32H,17-19,21H2,1-2H3,(H2,36,40)
InChIKeyFQVRRMOVXSHAQI-UHFFFAOYSA-N
MW584.12 g/mol
LogP5.33
Rot. Bonds8

About 2-[3-(3-chlorophenyl)-4-[2-(4-methoxyphenyl)acetyl]-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide

2-[3-(3-chlorophenyl)-4-[2-(4-methoxyphenyl)acetyl]-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide (PubChem CID 69208371) has the molecular formula C34H34ClN3O4 and a molecular weight of 584.12 g/mol. Its IUPAC name is 2-[3-(3-chlorophenyl)-4-[2-(4-methoxyphenyl)acetyl]-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide.

Molecular Properties

Compound Name2-[3-(3-chlorophenyl)-4-[2-(4-methoxyphenyl)acetyl]-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide
PubChem CID69208371
Molecular FormulaC34H34ClN3O4
Molecular Weight584.12 g/mol
Exact Mass583.22
IUPAC Name2-[3-(3-chlorophenyl)-4-[2-(4-methoxyphenyl)acetyl]-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide
SMILESCOc1ccc(CC(=O)N2C(C)CCN(C(Cc3cccc4ccccc34)C(N)=O)C(=O)C2c2cccc(Cl)c2)cc1
InChIInChI=1S/C34H34ClN3O4/c1-22-17-18-37(30(33(36)40)21-25-9-5-8-24-7-3-4-12-29(24)25)34(41)32(26-10-6-11-27(35)20-26)38(22)31(39)19-23-13-15-28(42-2)16-14-23/h3-16,20,22,30,32H,17-19,21H2,1-2H3,(H2,36,40)
InChIKeyFQVRRMOVXSHAQI-UHFFFAOYSA-N
XLogP5.33
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.12
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-chlorophenyl)-4-[2-(4-methoxyphenyl)acetyl]-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide?
The IUPAC name of 2-[3-(3-chlorophenyl)-4-[2-(4-methoxyphenyl)acetyl]-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide (CID 69208371) is 2-[3-(3-chlorophenyl)-4-[2-(4-methoxyphenyl)acetyl]-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide.
What is the SMILES notation for 2-[3-(3-chlorophenyl)-4-[2-(4-methoxyphenyl)acetyl]-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide?
The canonical SMILES for 2-[3-(3-chlorophenyl)-4-[2-(4-methoxyphenyl)acetyl]-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide is COc1ccc(CC(=O)N2C(C)CCN(C(Cc3cccc4ccccc34)C(N)=O)C(=O)C2c2cccc(Cl)c2)cc1.
What is the InChIKey of 2-[3-(3-chlorophenyl)-4-[2-(4-methoxyphenyl)acetyl]-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide?
The InChIKey is FQVRRMOVXSHAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34ClN3O4/c1-22-17-18-37(30(33(36)40)21-25-9-5-8-24-7-3-4-12-29(24)25)34(41)32(26-10-6-11-27(35)20-26)38(22)31(39)19-23-13-15-28(42-2)16-14-23/h3-16,20,22,30,32H,17-19,21H2,1-2H3,(H2,36,40).
What are the key properties of 2-[3-(3-chlorophenyl)-4-[2-(4-methoxyphenyl)acetyl]-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide?
2-[3-(3-chlorophenyl)-4-[2-(4-methoxyphenyl)acetyl]-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide has a molecular weight of 584.12 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-chlorophenyl)-4-[2-(4-methoxyphenyl)acetyl]-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide is sourced from PubChem (CID 69208371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).