4-[[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)amino]methyl]-2-fluoro-N-heptylbenzamide

C29H35ClFN3O5 — CID 140534786

About 4-[[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)amino]methyl]-2-fluoro-N-heptylbenzamide

4-[[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)amino]methyl]-2-fluoro-N-heptylbenzamide (PubChem CID 140534786) has the molecular formula C29H35ClFN3O5 and a molecular weight of 560.07 g/mol. Its IUPAC name is 4-[[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)amino]methyl]-2-fluoro-N-heptylbenzamide.

Molecular Properties

• Compound Name: 4-[[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)amino]methyl]-2-fluoro-N-heptylbenzamide
• PubChem CID: 140534786
• Molecular Formula: C29H35ClFN3O5
• Molecular Weight: 560.07 g/mol
• Exact Mass: 559.22
• IUPAC Name: 4-[[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)amino]methyl]-2-fluoro-N-heptylbenzamide
• SMILES: CCCCCCCNC(=O)c1ccc(CNc2c(Cl)ccc3c2CCNCC32OC(=O)CCC(=O)O2)cc1F
• InChI: InChI=1S/C29H35ClFN3O5/c1-2-3-4-5-6-14-33-28(37)21-8-7-19(16-24(21)31)17-34-27-20-13-15-32-18-29(22(20)9-10-23(27)30)38-25(35)11-12-26(36)39-29/h7-10,16,32,34H,2-6,11-15,17-18H2,1H3,(H,33,37)
• InChIKey: ZZCZDFNEDRDNLX-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 105.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.07
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)amino]methyl]-2-fluoro-N-heptylbenzamide?

The IUPAC name of 4-[[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)amino]methyl]-2-fluoro-N-heptylbenzamide (CID 140534786) is 4-[[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)amino]methyl]-2-fluoro-N-heptylbenzamide.

What is the SMILES notation for 4-[[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)amino]methyl]-2-fluoro-N-heptylbenzamide?

The canonical SMILES for 4-[[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)amino]methyl]-2-fluoro-N-heptylbenzamide is CCCCCCCNC(=O)c1ccc(CNc2c(Cl)ccc3c2CCNCC32OC(=O)CCC(=O)O2)cc1F.

What is the InChIKey of 4-[[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)amino]methyl]-2-fluoro-N-heptylbenzamide?

The InChIKey is ZZCZDFNEDRDNLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClFN3O5/c1-2-3-4-5-6-14-33-28(37)21-8-7-19(16-24(21)31)17-34-27-20-13-15-32-18-29(22(20)9-10-23(27)30)38-25(35)11-12-26(36)39-29/h7-10,16,32,34H,2-6,11-15,17-18H2,1H3,(H,33,37).

What are the key properties of 4-[[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)amino]methyl]-2-fluoro-N-heptylbenzamide?

4-[[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)amino]methyl]-2-fluoro-N-heptylbenzamide has a molecular weight of 560.07 g/mol, XLogP of 4.97, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)amino]methyl]-2-fluoro-N-heptylbenzamide is sourced from PubChem (CID 140534786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).