2-bromo-N-[4-[7-chloro-5-[2-[2-(diethylamino)ethyl-methylamino]-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-2-methoxyphenyl]benzamide

C34H40BrClN4O4 — CID 18917251

About 2-bromo-N-[4-[7-chloro-5-[2-[2-(diethylamino)ethyl-methylamino]-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-2-methoxyphenyl]benzamide

2-bromo-N-[4-[7-chloro-5-[2-[2-(diethylamino)ethyl-methylamino]-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-2-methoxyphenyl]benzamide (PubChem CID 18917251) has the molecular formula C34H40BrClN4O4 and a molecular weight of 684.08 g/mol. Its IUPAC name is 2-bromo-N-[4-[7-chloro-5-[2-[2-(diethylamino)ethyl-methylamino]-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-2-methoxyphenyl]benzamide.

Molecular Properties

• Compound Name: 2-bromo-N-[4-[7-chloro-5-[2-[2-(diethylamino)ethyl-methylamino]-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-2-methoxyphenyl]benzamide
• PubChem CID: 18917251
• Molecular Formula: C34H40BrClN4O4
• Molecular Weight: 684.08 g/mol
• Exact Mass: 682.19
• IUPAC Name: 2-bromo-N-[4-[7-chloro-5-[2-[2-(diethylamino)ethyl-methylamino]-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-2-methoxyphenyl]benzamide
• SMILES: CCN(CC)CCN(C)C(=O)CC1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3Br)c(OC)c2)c2ccc(Cl)cc21
• InChI: InChI=1S/C34H40BrClN4O4/c1-5-39(6-2)19-18-38(3)32(41)21-23-10-9-17-40(30-16-14-25(36)22-27(23)30)34(43)24-13-15-29(31(20-24)44-4)37-33(42)26-11-7-8-12-28(26)35/h7-8,11-16,20,22-23H,5-6,9-10,17-19,21H2,1-4H3,(H,37,42)
• InChIKey: GSJBEIVNTKYVCU-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.08
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[4-[7-chloro-5-[2-[2-(diethylamino)ethyl-methylamino]-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-2-methoxyphenyl]benzamide?

The IUPAC name of 2-bromo-N-[4-[7-chloro-5-[2-[2-(diethylamino)ethyl-methylamino]-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-2-methoxyphenyl]benzamide (CID 18917251) is 2-bromo-N-[4-[7-chloro-5-[2-[2-(diethylamino)ethyl-methylamino]-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-2-methoxyphenyl]benzamide.

What is the SMILES notation for 2-bromo-N-[4-[7-chloro-5-[2-[2-(diethylamino)ethyl-methylamino]-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-2-methoxyphenyl]benzamide?

The canonical SMILES for 2-bromo-N-[4-[7-chloro-5-[2-[2-(diethylamino)ethyl-methylamino]-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-2-methoxyphenyl]benzamide is CCN(CC)CCN(C)C(=O)CC1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3Br)c(OC)c2)c2ccc(Cl)cc21.

What is the InChIKey of 2-bromo-N-[4-[7-chloro-5-[2-[2-(diethylamino)ethyl-methylamino]-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-2-methoxyphenyl]benzamide?

The InChIKey is GSJBEIVNTKYVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40BrClN4O4/c1-5-39(6-2)19-18-38(3)32(41)21-23-10-9-17-40(30-16-14-25(36)22-27(23)30)34(43)24-13-15-29(31(20-24)44-4)37-33(42)26-11-7-8-12-28(26)35/h7-8,11-16,20,22-23H,5-6,9-10,17-19,21H2,1-4H3,(H,37,42).

What are the key properties of 2-bromo-N-[4-[7-chloro-5-[2-[2-(diethylamino)ethyl-methylamino]-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-2-methoxyphenyl]benzamide?

2-bromo-N-[4-[7-chloro-5-[2-[2-(diethylamino)ethyl-methylamino]-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-2-methoxyphenyl]benzamide has a molecular weight of 684.08 g/mol, XLogP of 7.08, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-N-[4-[7-chloro-5-[2-[2-(diethylamino)ethyl-methylamino]-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-2-methoxyphenyl]benzamide is sourced from PubChem (CID 18917251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).