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

C34H34ClN3O5 — CID 142924901

IUPAC2-[3-(3-chlorophenyl)-4-[2-[4-(hydroxymethoxy)phenyl]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(OCO)cc1
InChIInChI=1S/C34H34ClN3O5/c1-22-16-17-37(30(33(36)41)20-25-8-4-7-24-6-2-3-11-29(24)25)34(42)32(26-9-5-10-27(35)19-26)38(22)31(40)18-23-12-14-28(15-13-23)43-21-39/h2-15,19,22,30,32,39H,16-18,20-21H2,1H3,(H2,36,41)
InChIKeyZGGZHBUYABONSE-UHFFFAOYSA-N
MW600.12 g/mol
LogP4.65
Rot. Bonds9

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

2-[3-(3-chlorophenyl)-4-[2-[4-(hydroxymethoxy)phenyl]acetyl]-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide (PubChem CID 142924901) has the molecular formula C34H34ClN3O5 and a molecular weight of 600.12 g/mol. Its IUPAC name is 2-[3-(3-chlorophenyl)-4-[2-[4-(hydroxymethoxy)phenyl]acetyl]-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide.

Molecular Properties

Compound Name2-[3-(3-chlorophenyl)-4-[2-[4-(hydroxymethoxy)phenyl]acetyl]-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide
PubChem CID142924901
Molecular FormulaC34H34ClN3O5
Molecular Weight600.12 g/mol
Exact Mass599.22
IUPAC Name2-[3-(3-chlorophenyl)-4-[2-[4-(hydroxymethoxy)phenyl]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(OCO)cc1
InChIInChI=1S/C34H34ClN3O5/c1-22-16-17-37(30(33(36)41)20-25-8-4-7-24-6-2-3-11-29(24)25)34(42)32(26-9-5-10-27(35)19-26)38(22)31(40)18-23-12-14-28(15-13-23)43-21-39/h2-15,19,22,30,32,39H,16-18,20-21H2,1H3,(H2,36,41)
InChIKeyZGGZHBUYABONSE-UHFFFAOYSA-N
XLogP4.65
TPSA113.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.12
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-chlorophenyl)-4-[2-[4-(hydroxymethoxy)phenyl]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-(hydroxymethoxy)phenyl]acetyl]-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide (CID 142924901) is 2-[3-(3-chlorophenyl)-4-[2-[4-(hydroxymethoxy)phenyl]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-(hydroxymethoxy)phenyl]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-(hydroxymethoxy)phenyl]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(OCO)cc1.
What is the InChIKey of 2-[3-(3-chlorophenyl)-4-[2-[4-(hydroxymethoxy)phenyl]acetyl]-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide?
The InChIKey is ZGGZHBUYABONSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34ClN3O5/c1-22-16-17-37(30(33(36)41)20-25-8-4-7-24-6-2-3-11-29(24)25)34(42)32(26-9-5-10-27(35)19-26)38(22)31(40)18-23-12-14-28(15-13-23)43-21-39/h2-15,19,22,30,32,39H,16-18,20-21H2,1H3,(H2,36,41).
What are the key properties of 2-[3-(3-chlorophenyl)-4-[2-[4-(hydroxymethoxy)phenyl]acetyl]-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide?
2-[3-(3-chlorophenyl)-4-[2-[4-(hydroxymethoxy)phenyl]acetyl]-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide has a molecular weight of 600.12 g/mol, XLogP of 4.65, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-chlorophenyl)-4-[2-[4-(hydroxymethoxy)phenyl]acetyl]-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide is sourced from PubChem (CID 142924901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).