7-methyl-1-methylimino-3-(4-phenylbutan-2-yl)-N-(3,4,5-trifluorophenyl)-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide

C26H29F3N4OS — CID 146607748

About 7-methyl-1-methylimino-3-(4-phenylbutan-2-yl)-N-(3,4,5-trifluorophenyl)-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide

7-methyl-1-methylimino-3-(4-phenylbutan-2-yl)-N-(3,4,5-trifluorophenyl)-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide (PubChem CID 146607748) has the molecular formula C26H29F3N4OS and a molecular weight of 502.61 g/mol. Its IUPAC name is 7-methyl-1-methylimino-3-(4-phenylbutan-2-yl)-N-(3,4,5-trifluorophenyl)-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide.

Molecular Properties

• Compound Name: 7-methyl-1-methylimino-3-(4-phenylbutan-2-yl)-N-(3,4,5-trifluorophenyl)-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
• PubChem CID: 146607748
• Molecular Formula: C26H29F3N4OS
• Molecular Weight: 502.61 g/mol
• Exact Mass: 502.20
• IUPAC Name: 7-methyl-1-methylimino-3-(4-phenylbutan-2-yl)-N-(3,4,5-trifluorophenyl)-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
• SMILES: C/N=S1\NC(C(C)CCc2ccccc2)CCc2c1cn(C)c2C(=O)Nc1cc(F)c(F)c(F)c1
• InChI: InChI=1S/C26H29F3N4OS/c1-16(9-10-17-7-5-4-6-8-17)22-12-11-19-23(35(30-2)32-22)15-33(3)25(19)26(34)31-18-13-20(27)24(29)21(28)14-18/h4-8,13-16,22H,9-12H2,1-3H3,(H,30,32)(H,31,34)
• InChIKey: ZQYKGJIPWJUDQF-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 58.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.61
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-methyl-1-methylimino-3-(4-phenylbutan-2-yl)-N-(3,4,5-trifluorophenyl)-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide?

The IUPAC name of 7-methyl-1-methylimino-3-(4-phenylbutan-2-yl)-N-(3,4,5-trifluorophenyl)-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide (CID 146607748) is 7-methyl-1-methylimino-3-(4-phenylbutan-2-yl)-N-(3,4,5-trifluorophenyl)-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide.

What is the SMILES notation for 7-methyl-1-methylimino-3-(4-phenylbutan-2-yl)-N-(3,4,5-trifluorophenyl)-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide?

The canonical SMILES for 7-methyl-1-methylimino-3-(4-phenylbutan-2-yl)-N-(3,4,5-trifluorophenyl)-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide is C/N=S1\NC(C(C)CCc2ccccc2)CCc2c1cn(C)c2C(=O)Nc1cc(F)c(F)c(F)c1.

What is the InChIKey of 7-methyl-1-methylimino-3-(4-phenylbutan-2-yl)-N-(3,4,5-trifluorophenyl)-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide?

The InChIKey is ZQYKGJIPWJUDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N4OS/c1-16(9-10-17-7-5-4-6-8-17)22-12-11-19-23(35(30-2)32-22)15-33(3)25(19)26(34)31-18-13-20(27)24(29)21(28)14-18/h4-8,13-16,22H,9-12H2,1-3H3,(H,30,32)(H,31,34).

What are the key properties of 7-methyl-1-methylimino-3-(4-phenylbutan-2-yl)-N-(3,4,5-trifluorophenyl)-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide?

7-methyl-1-methylimino-3-(4-phenylbutan-2-yl)-N-(3,4,5-trifluorophenyl)-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide has a molecular weight of 502.61 g/mol, XLogP of 5.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methyl-1-methylimino-3-(4-phenylbutan-2-yl)-N-(3,4,5-trifluorophenyl)-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide is sourced from PubChem (CID 146607748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).