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

C34H31ClN4O3 — CID 69210140

IUPAC2-[3-(3-chlorophenyl)-4-[2-(4-cyanophenyl)acetyl]-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide
SMILESCC1CCN(C(Cc2cccc3ccccc23)C(N)=O)C(=O)C(c2cccc(Cl)c2)N1C(=O)Cc1ccc(C#N)cc1
InChIInChI=1S/C34H31ClN4O3/c1-22-16-17-38(30(33(37)41)20-26-8-4-7-25-6-2-3-11-29(25)26)34(42)32(27-9-5-10-28(35)19-27)39(22)31(40)18-23-12-14-24(21-36)15-13-23/h2-15,19,22,30,32H,16-18,20H2,1H3,(H2,37,41)
InChIKeyMFXVFKCIJUQLOK-UHFFFAOYSA-N
MW579.10 g/mol
LogP5.19
Rot. Bonds7

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

2-[3-(3-chlorophenyl)-4-[2-(4-cyanophenyl)acetyl]-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide (PubChem CID 69210140) has the molecular formula C34H31ClN4O3 and a molecular weight of 579.10 g/mol. Its IUPAC name is 2-[3-(3-chlorophenyl)-4-[2-(4-cyanophenyl)acetyl]-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide.

Molecular Properties

Compound Name2-[3-(3-chlorophenyl)-4-[2-(4-cyanophenyl)acetyl]-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide
PubChem CID69210140
Molecular FormulaC34H31ClN4O3
Molecular Weight579.10 g/mol
Exact Mass578.21
IUPAC Name2-[3-(3-chlorophenyl)-4-[2-(4-cyanophenyl)acetyl]-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide
SMILESCC1CCN(C(Cc2cccc3ccccc23)C(N)=O)C(=O)C(c2cccc(Cl)c2)N1C(=O)Cc1ccc(C#N)cc1
InChIInChI=1S/C34H31ClN4O3/c1-22-16-17-38(30(33(37)41)20-26-8-4-7-25-6-2-3-11-29(25)26)34(42)32(27-9-5-10-28(35)19-27)39(22)31(40)18-23-12-14-24(21-36)15-13-23/h2-15,19,22,30,32H,16-18,20H2,1H3,(H2,37,41)
InChIKeyMFXVFKCIJUQLOK-UHFFFAOYSA-N
XLogP5.19
TPSA107.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.10
LogP ≤ 55.19
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-cyanophenyl)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-cyanophenyl)acetyl]-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide (CID 69210140) is 2-[3-(3-chlorophenyl)-4-[2-(4-cyanophenyl)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-cyanophenyl)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-cyanophenyl)acetyl]-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide is CC1CCN(C(Cc2cccc3ccccc23)C(N)=O)C(=O)C(c2cccc(Cl)c2)N1C(=O)Cc1ccc(C#N)cc1.
What is the InChIKey of 2-[3-(3-chlorophenyl)-4-[2-(4-cyanophenyl)acetyl]-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide?
The InChIKey is MFXVFKCIJUQLOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31ClN4O3/c1-22-16-17-38(30(33(37)41)20-26-8-4-7-25-6-2-3-11-29(25)26)34(42)32(27-9-5-10-28(35)19-27)39(22)31(40)18-23-12-14-24(21-36)15-13-23/h2-15,19,22,30,32H,16-18,20H2,1H3,(H2,37,41).
What are the key properties of 2-[3-(3-chlorophenyl)-4-[2-(4-cyanophenyl)acetyl]-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide?
2-[3-(3-chlorophenyl)-4-[2-(4-cyanophenyl)acetyl]-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide has a molecular weight of 579.10 g/mol, XLogP of 5.19, 7 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-cyanophenyl)acetyl]-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide is sourced from PubChem (CID 69210140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).