N-[4-[5-(2-amino-2-oxoethyl)-7-chloro-2-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-chlorobenzamide

C27H25Cl2N3O3 — CID 67646125

About N-[4-[5-(2-amino-2-oxoethyl)-7-chloro-2-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-chlorobenzamide

N-[4-[5-(2-amino-2-oxoethyl)-7-chloro-2-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-chlorobenzamide (PubChem CID 67646125) has the molecular formula C27H25Cl2N3O3 and a molecular weight of 510.42 g/mol. Its IUPAC name is N-[4-[5-(2-amino-2-oxoethyl)-7-chloro-2-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-chlorobenzamide.

Molecular Properties

• Compound Name: N-[4-[5-(2-amino-2-oxoethyl)-7-chloro-2-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-chlorobenzamide
• PubChem CID: 67646125
• Molecular Formula: C27H25Cl2N3O3
• Molecular Weight: 510.42 g/mol
• Exact Mass: 509.13
• IUPAC Name: N-[4-[5-(2-amino-2-oxoethyl)-7-chloro-2-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-chlorobenzamide
• SMILES: CC1CCC(CC(N)=O)c2cc(Cl)ccc2N1C(=O)c1ccc(NC(=O)c2ccccc2Cl)cc1
• InChI: InChI=1S/C27H25Cl2N3O3/c1-16-6-7-18(14-25(30)33)22-15-19(28)10-13-24(22)32(16)27(35)17-8-11-20(12-9-17)31-26(34)21-4-2-3-5-23(21)29/h2-5,8-13,15-16,18H,6-7,14H2,1H3,(H2,30,33)(H,31,34)
• InChIKey: OMWWKVMVQNTDFI-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 92.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.42
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(2-amino-2-oxoethyl)-7-chloro-2-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-chlorobenzamide?

The IUPAC name of N-[4-[5-(2-amino-2-oxoethyl)-7-chloro-2-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-chlorobenzamide (CID 67646125) is N-[4-[5-(2-amino-2-oxoethyl)-7-chloro-2-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-chlorobenzamide.

What is the SMILES notation for N-[4-[5-(2-amino-2-oxoethyl)-7-chloro-2-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-chlorobenzamide?

The canonical SMILES for N-[4-[5-(2-amino-2-oxoethyl)-7-chloro-2-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-chlorobenzamide is CC1CCC(CC(N)=O)c2cc(Cl)ccc2N1C(=O)c1ccc(NC(=O)c2ccccc2Cl)cc1.

What is the InChIKey of N-[4-[5-(2-amino-2-oxoethyl)-7-chloro-2-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-chlorobenzamide?

The InChIKey is OMWWKVMVQNTDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl2N3O3/c1-16-6-7-18(14-25(30)33)22-15-19(28)10-13-24(22)32(16)27(35)17-8-11-20(12-9-17)31-26(34)21-4-2-3-5-23(21)29/h2-5,8-13,15-16,18H,6-7,14H2,1H3,(H2,30,33)(H,31,34).

What are the key properties of N-[4-[5-(2-amino-2-oxoethyl)-7-chloro-2-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-chlorobenzamide?

N-[4-[5-(2-amino-2-oxoethyl)-7-chloro-2-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-chlorobenzamide has a molecular weight of 510.42 g/mol, XLogP of 6.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-(2-amino-2-oxoethyl)-7-chloro-2-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-chlorobenzamide is sourced from PubChem (CID 67646125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).