(3S)-N-(3,4-difluorophenyl)-3-[(4-fluorophenyl)methyl]-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide

C22H19F3N4O2S — CID 154991308

About (3S)-N-(3,4-difluorophenyl)-3-[(4-fluorophenyl)methyl]-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide

(3S)-N-(3,4-difluorophenyl)-3-[(4-fluorophenyl)methyl]-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide (PubChem CID 154991308) has the molecular formula C22H19F3N4O2S and a molecular weight of 460.48 g/mol. Its IUPAC name is (3S)-N-(3,4-difluorophenyl)-3-[(4-fluorophenyl)methyl]-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-(3,4-difluorophenyl)-3-[(4-fluorophenyl)methyl]-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
• PubChem CID: 154991308
• Molecular Formula: C22H19F3N4O2S
• Molecular Weight: 460.48 g/mol
• Exact Mass: 460.12
• IUPAC Name: (3S)-N-(3,4-difluorophenyl)-3-[(4-fluorophenyl)methyl]-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
• SMILES: [H]N=S1(=O)N[C@@H](Cc2ccc(F)cc2)C=Cc2c1cn(C)c2C(=O)Nc1ccc(F)c(F)c1
• InChI: InChI=1S/C22H19F3N4O2S/c1-29-12-20-17(21(29)22(30)27-15-7-9-18(24)19(25)11-15)8-6-16(28-32(20,26)31)10-13-2-4-14(23)5-3-13/h2-9,11-12,16H,10H2,1H3,(H,27,30)(H2,26,28,31)/t16-,32?/m1/s1
• InChIKey: IVHGKMODUXVPSB-FCBBPLNGSA-N
• XLogP: 4.24
• TPSA: 86.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.48
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3,4-difluorophenyl)-3-[(4-fluorophenyl)methyl]-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide?

The IUPAC name of (3S)-N-(3,4-difluorophenyl)-3-[(4-fluorophenyl)methyl]-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide (CID 154991308) is (3S)-N-(3,4-difluorophenyl)-3-[(4-fluorophenyl)methyl]-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide.

What is the SMILES notation for (3S)-N-(3,4-difluorophenyl)-3-[(4-fluorophenyl)methyl]-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide?

The canonical SMILES for (3S)-N-(3,4-difluorophenyl)-3-[(4-fluorophenyl)methyl]-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide is [H]N=S1(=O)N[C@@H](Cc2ccc(F)cc2)C=Cc2c1cn(C)c2C(=O)Nc1ccc(F)c(F)c1.

What is the InChIKey of (3S)-N-(3,4-difluorophenyl)-3-[(4-fluorophenyl)methyl]-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide?

The InChIKey is IVHGKMODUXVPSB-FCBBPLNGSA-N. The full InChI is InChI=1S/C22H19F3N4O2S/c1-29-12-20-17(21(29)22(30)27-15-7-9-18(24)19(25)11-15)8-6-16(28-32(20,26)31)10-13-2-4-14(23)5-3-13/h2-9,11-12,16H,10H2,1H3,(H,27,30)(H2,26,28,31)/t16-,32?/m1/s1.

What are the key properties of (3S)-N-(3,4-difluorophenyl)-3-[(4-fluorophenyl)methyl]-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide?

(3S)-N-(3,4-difluorophenyl)-3-[(4-fluorophenyl)methyl]-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide has a molecular weight of 460.48 g/mol, XLogP of 4.24, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-(3,4-difluorophenyl)-3-[(4-fluorophenyl)methyl]-1-imino-7-methyl-1-oxo-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide is sourced from PubChem (CID 154991308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).