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

C30H25ClF4N2O5S — CID 140534883

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

4-[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)sulfanylmethyl]-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]benzamide (PubChem CID 140534883) has the molecular formula C30H25ClF4N2O5S and a molecular weight of 637.05 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)sulfanylmethyl]-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]benzamide.

Molecular Properties

• Compound Name: 4-[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)sulfanylmethyl]-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]benzamide
• PubChem CID: 140534883
• Molecular Formula: C30H25ClF4N2O5S
• Molecular Weight: 637.05 g/mol
• Exact Mass: 636.11
• IUPAC Name: 4-[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)sulfanylmethyl]-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]benzamide
• SMILES: O=C1CCC(=O)OC2(CNCCc3c2ccc(Cl)c3SCc2ccc(C(=O)NCc3ccc(F)cc3C(F)(F)F)cc2)O1
• InChI: InChI=1S/C30H25ClF4N2O5S/c31-24-8-7-22-21(11-12-36-16-29(22)41-25(38)9-10-26(39)42-29)27(24)43-15-17-1-3-18(4-2-17)28(40)37-14-19-5-6-20(32)13-23(19)30(33,34)35/h1-8,13,36H,9-12,14-16H2,(H,37,40)
• InChIKey: OBEHABCAWWSBFP-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 93.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.05
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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)sulfanylmethyl]-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]benzamide?

The IUPAC name of 4-[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)sulfanylmethyl]-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]benzamide (CID 140534883) is 4-[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)sulfanylmethyl]-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]benzamide.

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)sulfanylmethyl]-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]benzamide?

The canonical SMILES for 4-[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)sulfanylmethyl]-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]benzamide is O=C1CCC(=O)OC2(CNCCc3c2ccc(Cl)c3SCc2ccc(C(=O)NCc3ccc(F)cc3C(F)(F)F)cc2)O1.

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)sulfanylmethyl]-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]benzamide?

The InChIKey is OBEHABCAWWSBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClF4N2O5S/c31-24-8-7-22-21(11-12-36-16-29(22)41-25(38)9-10-26(39)42-29)27(24)43-15-17-1-3-18(4-2-17)28(40)37-14-19-5-6-20(32)13-23(19)30(33,34)35/h1-8,13,36H,9-12,14-16H2,(H,37,40).

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)sulfanylmethyl]-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]benzamide?

4-[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)sulfanylmethyl]-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]benzamide has a molecular weight of 637.05 g/mol, XLogP of 5.90, 6 rotatable bonds, 2 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)sulfanylmethyl]-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 140534883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).