N-[4-[5-[2-(4-acetylpiperazin-1-yl)ethoxy]-7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]-2-methylbenzamide

C34H39ClN4O5 — CID 19795901

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

N-[4-[5-[2-(4-acetylpiperazin-1-yl)ethoxy]-7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]-2-methylbenzamide (PubChem CID 19795901) has the molecular formula C34H39ClN4O5 and a molecular weight of 619.16 g/mol. Its IUPAC name is N-[4-[5-[2-(4-acetylpiperazin-1-yl)ethoxy]-7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]-2-methylbenzamide.

Molecular Properties

• Compound Name: N-[4-[5-[2-(4-acetylpiperazin-1-yl)ethoxy]-7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]-2-methylbenzamide
• PubChem CID: 19795901
• Molecular Formula: C34H39ClN4O5
• Molecular Weight: 619.16 g/mol
• Exact Mass: 618.26
• IUPAC Name: N-[4-[5-[2-(4-acetylpiperazin-1-yl)ethoxy]-7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]-2-methylbenzamide
• SMILES: COc1cc(NC(=O)c2ccccc2C)ccc1C(=O)N1CCCC(OCCN2CCN(C(C)=O)CC2)c2cc(Cl)ccc21
• InChI: InChI=1S/C34H39ClN4O5/c1-23-7-4-5-8-27(23)33(41)36-26-11-12-28(32(22-26)43-3)34(42)39-14-6-9-31(29-21-25(35)10-13-30(29)39)44-20-19-37-15-17-38(18-16-37)24(2)40/h4-5,7-8,10-13,21-22,31H,6,9,14-20H2,1-3H3,(H,36,41)
• InChIKey: KSFRKXWINJPBBX-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 91.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.16
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[4-[5-[2-(4-acetylpiperazin-1-yl)ethoxy]-7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]-2-methylbenzamide (CID 19795901) is N-[4-[5-[2-(4-acetylpiperazin-1-yl)ethoxy]-7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]-2-methylbenzamide.

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

The canonical SMILES for N-[4-[5-[2-(4-acetylpiperazin-1-yl)ethoxy]-7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]-2-methylbenzamide is COc1cc(NC(=O)c2ccccc2C)ccc1C(=O)N1CCCC(OCCN2CCN(C(C)=O)CC2)c2cc(Cl)ccc21.

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

The InChIKey is KSFRKXWINJPBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39ClN4O5/c1-23-7-4-5-8-27(23)33(41)36-26-11-12-28(32(22-26)43-3)34(42)39-14-6-9-31(29-21-25(35)10-13-30(29)39)44-20-19-37-15-17-38(18-16-37)24(2)40/h4-5,7-8,10-13,21-22,31H,6,9,14-20H2,1-3H3,(H,36,41).

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

N-[4-[5-[2-(4-acetylpiperazin-1-yl)ethoxy]-7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]-2-methylbenzamide has a molecular weight of 619.16 g/mol, XLogP of 5.57, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-[2-(4-acetylpiperazin-1-yl)ethoxy]-7-chloro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]-2-methylbenzamide is sourced from PubChem (CID 19795901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).