2-[4-[(E)-but-2-enoyl]-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide

C29H30ClN3O3 — CID 68567417

IUPAC2-[4-[(E)-but-2-enoyl]-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide
SMILESC/C=C/C(=O)N1C(C)CCN(C(Cc2cccc3ccccc23)C(N)=O)C(=O)C1c1cccc(Cl)c1
InChIInChI=1S/C29H30ClN3O3/c1-3-8-26(34)33-19(2)15-16-32(29(36)27(33)22-12-7-13-23(30)17-22)25(28(31)35)18-21-11-6-10-20-9-4-5-14-24(20)21/h3-14,17,19,25,27H,15-16,18H2,1-2H3,(H2,31,35)/b8-3+
InChIKeyKFPUIIXZSDFGKU-FPYGCLRLSA-N
MW504.03 g/mol
LogP4.66
Rot. Bonds6

About 2-[4-[(E)-but-2-enoyl]-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide

2-[4-[(E)-but-2-enoyl]-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide (PubChem CID 68567417) has the molecular formula C29H30ClN3O3 and a molecular weight of 504.03 g/mol. Its IUPAC name is 2-[4-[(E)-but-2-enoyl]-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide.

Molecular Properties

Compound Name2-[4-[(E)-but-2-enoyl]-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide
PubChem CID68567417
Molecular FormulaC29H30ClN3O3
Molecular Weight504.03 g/mol
Exact Mass503.20
IUPAC Name2-[4-[(E)-but-2-enoyl]-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide
SMILESC/C=C/C(=O)N1C(C)CCN(C(Cc2cccc3ccccc23)C(N)=O)C(=O)C1c1cccc(Cl)c1
InChIInChI=1S/C29H30ClN3O3/c1-3-8-26(34)33-19(2)15-16-32(29(36)27(33)22-12-7-13-23(30)17-22)25(28(31)35)18-21-11-6-10-20-9-4-5-14-24(20)21/h3-14,17,19,25,27H,15-16,18H2,1-2H3,(H2,31,35)/b8-3+
InChIKeyKFPUIIXZSDFGKU-FPYGCLRLSA-N
XLogP4.66
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.03
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-but-2-enoyl]-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide?
The IUPAC name of 2-[4-[(E)-but-2-enoyl]-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide (CID 68567417) is 2-[4-[(E)-but-2-enoyl]-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide.
What is the SMILES notation for 2-[4-[(E)-but-2-enoyl]-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide?
The canonical SMILES for 2-[4-[(E)-but-2-enoyl]-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide is C/C=C/C(=O)N1C(C)CCN(C(Cc2cccc3ccccc23)C(N)=O)C(=O)C1c1cccc(Cl)c1.
What is the InChIKey of 2-[4-[(E)-but-2-enoyl]-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide?
The InChIKey is KFPUIIXZSDFGKU-FPYGCLRLSA-N. The full InChI is InChI=1S/C29H30ClN3O3/c1-3-8-26(34)33-19(2)15-16-32(29(36)27(33)22-12-7-13-23(30)17-22)25(28(31)35)18-21-11-6-10-20-9-4-5-14-24(20)21/h3-14,17,19,25,27H,15-16,18H2,1-2H3,(H2,31,35)/b8-3+.
What are the key properties of 2-[4-[(E)-but-2-enoyl]-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide?
2-[4-[(E)-but-2-enoyl]-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide has a molecular weight of 504.03 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-but-2-enoyl]-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide is sourced from PubChem (CID 68567417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).