6-[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)sulfanylmethyl]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide

C28H25ClFN3O5S — CID 140534935

About 6-[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)sulfanylmethyl]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide

6-[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)sulfanylmethyl]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide (PubChem CID 140534935) has the molecular formula C28H25ClFN3O5S and a molecular weight of 570.04 g/mol. Its IUPAC name is 6-[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)sulfanylmethyl]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)sulfanylmethyl]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide
• PubChem CID: 140534935
• Molecular Formula: C28H25ClFN3O5S
• Molecular Weight: 570.04 g/mol
• Exact Mass: 569.12
• IUPAC Name: 6-[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)sulfanylmethyl]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide
• SMILES: O=C1CCC(=O)OC2(CNCCc3c2ccc(Cl)c3SCc2ccc(C(=O)NCc3ccc(F)cc3)cn2)O1
• InChI: InChI=1S/C28H25ClFN3O5S/c29-23-8-7-22-21(11-12-31-16-28(22)37-24(34)9-10-25(35)38-28)26(23)39-15-20-6-3-18(14-32-20)27(36)33-13-17-1-4-19(30)5-2-17/h1-8,14,31H,9-13,15-16H2,(H,33,36)
• InChIKey: VZOUVOOKXFXXBY-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 106.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.04
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)sulfanylmethyl]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide?

The IUPAC name of 6-[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)sulfanylmethyl]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide (CID 140534935) is 6-[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)sulfanylmethyl]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide.

What is the SMILES notation for 6-[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)sulfanylmethyl]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide?

The canonical SMILES for 6-[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)sulfanylmethyl]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide is O=C1CCC(=O)OC2(CNCCc3c2ccc(Cl)c3SCc2ccc(C(=O)NCc3ccc(F)cc3)cn2)O1.

What is the InChIKey of 6-[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)sulfanylmethyl]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide?

The InChIKey is VZOUVOOKXFXXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClFN3O5S/c29-23-8-7-22-21(11-12-31-16-28(22)37-24(34)9-10-25(35)38-28)26(23)39-15-20-6-3-18(14-32-20)27(36)33-13-17-1-4-19(30)5-2-17/h1-8,14,31H,9-13,15-16H2,(H,33,36).

What are the key properties of 6-[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)sulfanylmethyl]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide?

6-[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)sulfanylmethyl]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide has a molecular weight of 570.04 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)sulfanylmethyl]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 140534935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).