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

C26H29ClFN3O5 — CID 140534809

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

N-butyl-4-[[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)amino]methyl]-2-fluorobenzamide (PubChem CID 140534809) has the molecular formula C26H29ClFN3O5 and a molecular weight of 517.99 g/mol. Its IUPAC name is N-butyl-4-[[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)amino]methyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: N-butyl-4-[[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)amino]methyl]-2-fluorobenzamide
• PubChem CID: 140534809
• Molecular Formula: C26H29ClFN3O5
• Molecular Weight: 517.99 g/mol
• Exact Mass: 517.18
• IUPAC Name: N-butyl-4-[[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)amino]methyl]-2-fluorobenzamide
• SMILES: CCCCNC(=O)c1ccc(CNc2c(Cl)ccc3c2CCNCC32OC(=O)CCC(=O)O2)cc1F
• InChI: InChI=1S/C26H29ClFN3O5/c1-2-3-11-30-25(34)18-5-4-16(13-21(18)28)14-31-24-17-10-12-29-15-26(19(17)6-7-20(24)27)35-22(32)8-9-23(33)36-26/h4-7,13,29,31H,2-3,8-12,14-15H2,1H3,(H,30,34)
• InChIKey: ILVIGLFAZRVMEB-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 105.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.99
LogP ≤ 5	3.80
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 N-butyl-4-[[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)amino]methyl]-2-fluorobenzamide?

The IUPAC name of N-butyl-4-[[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)amino]methyl]-2-fluorobenzamide (CID 140534809) is N-butyl-4-[[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)amino]methyl]-2-fluorobenzamide.

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

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

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

The InChIKey is ILVIGLFAZRVMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClFN3O5/c1-2-3-11-30-25(34)18-5-4-16(13-21(18)28)14-31-24-17-10-12-29-15-26(19(17)6-7-20(24)27)35-22(32)8-9-23(33)36-26/h4-7,13,29,31H,2-3,8-12,14-15H2,1H3,(H,30,34).

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

N-butyl-4-[[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)amino]methyl]-2-fluorobenzamide has a molecular weight of 517.99 g/mol, XLogP of 3.80, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-4-[[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)amino]methyl]-2-fluorobenzamide is sourced from PubChem (CID 140534809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).