N-[4-[7-chloro-5-(2-pyrrolidin-1-ylethoxy)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]-2-methylbenzamide

C32H36ClN3O4 — CID 18917429

About N-[4-[7-chloro-5-(2-pyrrolidin-1-ylethoxy)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]-2-methylbenzamide

N-[4-[7-chloro-5-(2-pyrrolidin-1-ylethoxy)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]-2-methylbenzamide (PubChem CID 18917429) has the molecular formula C32H36ClN3O4 and a molecular weight of 562.11 g/mol. Its IUPAC name is N-[4-[7-chloro-5-(2-pyrrolidin-1-ylethoxy)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]-2-methylbenzamide.

Molecular Properties

• Compound Name: N-[4-[7-chloro-5-(2-pyrrolidin-1-ylethoxy)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]-2-methylbenzamide
• PubChem CID: 18917429
• Molecular Formula: C32H36ClN3O4
• Molecular Weight: 562.11 g/mol
• Exact Mass: 561.24
• IUPAC Name: N-[4-[7-chloro-5-(2-pyrrolidin-1-ylethoxy)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]-2-methylbenzamide
• SMILES: COc1cc(NC(=O)c2ccccc2C)ccc1C(=O)N1CCCC(OCCN2CCCC2)c2cc(Cl)ccc21
• InChI: InChI=1S/C32H36ClN3O4/c1-22-8-3-4-9-25(22)31(37)34-24-12-13-26(30(21-24)39-2)32(38)36-17-7-10-29(27-20-23(33)11-14-28(27)36)40-19-18-35-15-5-6-16-35/h3-4,8-9,11-14,20-21,29H,5-7,10,15-19H2,1-2H3,(H,34,37)
• InChIKey: RKOOFGLDAAWCHD-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.11
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-[7-chloro-5-(2-pyrrolidin-1-ylethoxy)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]-2-methylbenzamide?

The IUPAC name of N-[4-[7-chloro-5-(2-pyrrolidin-1-ylethoxy)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]-2-methylbenzamide (CID 18917429) is N-[4-[7-chloro-5-(2-pyrrolidin-1-ylethoxy)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]-2-methylbenzamide.

What is the SMILES notation for N-[4-[7-chloro-5-(2-pyrrolidin-1-ylethoxy)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]-2-methylbenzamide?

The canonical SMILES for N-[4-[7-chloro-5-(2-pyrrolidin-1-ylethoxy)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]-2-methylbenzamide is COc1cc(NC(=O)c2ccccc2C)ccc1C(=O)N1CCCC(OCCN2CCCC2)c2cc(Cl)ccc21.

What is the InChIKey of N-[4-[7-chloro-5-(2-pyrrolidin-1-ylethoxy)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]-2-methylbenzamide?

The InChIKey is RKOOFGLDAAWCHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36ClN3O4/c1-22-8-3-4-9-25(22)31(37)34-24-12-13-26(30(21-24)39-2)32(38)36-17-7-10-29(27-20-23(33)11-14-28(27)36)40-19-18-35-15-5-6-16-35/h3-4,8-9,11-14,20-21,29H,5-7,10,15-19H2,1-2H3,(H,34,37).

What are the key properties of N-[4-[7-chloro-5-(2-pyrrolidin-1-ylethoxy)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]-2-methylbenzamide?

N-[4-[7-chloro-5-(2-pyrrolidin-1-ylethoxy)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]-2-methylbenzamide has a molecular weight of 562.11 g/mol, XLogP of 6.50, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[7-chloro-5-(2-pyrrolidin-1-ylethoxy)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]-2-methylbenzamide is sourced from PubChem (CID 18917429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).