2-chloro-N-[4-[7-chloro-5-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]benzamide

C33H36Cl2N4O5 — CID 87713940

About 2-chloro-N-[4-[7-chloro-5-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]benzamide

2-chloro-N-[4-[7-chloro-5-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]benzamide (PubChem CID 87713940) has the molecular formula C33H36Cl2N4O5 and a molecular weight of 639.58 g/mol. Its IUPAC name is 2-chloro-N-[4-[7-chloro-5-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[4-[7-chloro-5-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]benzamide
• PubChem CID: 87713940
• Molecular Formula: C33H36Cl2N4O5
• Molecular Weight: 639.58 g/mol
• Exact Mass: 638.21
• IUPAC Name: 2-chloro-N-[4-[7-chloro-5-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]benzamide
• SMILES: COc1cc(NC(=O)c2ccccc2Cl)ccc1C(=O)N1CCCC(C(C=O)N2CCN(CCO)CC2)c2cc(Cl)ccc21
• InChI: InChI=1S/C33H36Cl2N4O5/c1-44-31-20-23(36-32(42)25-5-2-3-7-28(25)35)9-10-26(31)33(43)39-12-4-6-24(27-19-22(34)8-11-29(27)39)30(21-41)38-15-13-37(14-16-38)17-18-40/h2-3,5,7-11,19-21,24,30,40H,4,6,12-18H2,1H3,(H,36,42)
• InChIKey: FMKLBBYHDQTXFG-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 102.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.58
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[7-chloro-5-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]benzamide?

The IUPAC name of 2-chloro-N-[4-[7-chloro-5-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]benzamide (CID 87713940) is 2-chloro-N-[4-[7-chloro-5-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]benzamide.

What is the SMILES notation for 2-chloro-N-[4-[7-chloro-5-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]benzamide?

The canonical SMILES for 2-chloro-N-[4-[7-chloro-5-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]benzamide is COc1cc(NC(=O)c2ccccc2Cl)ccc1C(=O)N1CCCC(C(C=O)N2CCN(CCO)CC2)c2cc(Cl)ccc21.

What is the InChIKey of 2-chloro-N-[4-[7-chloro-5-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]benzamide?

The InChIKey is FMKLBBYHDQTXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36Cl2N4O5/c1-44-31-20-23(36-32(42)25-5-2-3-7-28(25)35)9-10-26(31)33(43)39-12-4-6-24(27-19-22(34)8-11-29(27)39)30(21-41)38-15-13-37(14-16-38)17-18-40/h2-3,5,7-11,19-21,24,30,40H,4,6,12-18H2,1H3,(H,36,42).

What are the key properties of 2-chloro-N-[4-[7-chloro-5-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]benzamide?

2-chloro-N-[4-[7-chloro-5-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]benzamide has a molecular weight of 639.58 g/mol, XLogP of 4.96, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[4-[7-chloro-5-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methoxyphenyl]benzamide is sourced from PubChem (CID 87713940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).