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

C28H30F2N4O2S — CID 146607832

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

(3S)-1-cyclopropylimino-N-(3,4-difluorophenyl)-7-methyl-1-oxo-3-(4-phenylbutan-2-yl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide (PubChem CID 146607832) has the molecular formula C28H30F2N4O2S and a molecular weight of 524.64 g/mol. Its IUPAC name is (3S)-1-cyclopropylimino-N-(3,4-difluorophenyl)-7-methyl-1-oxo-3-(4-phenylbutan-2-yl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide.

Molecular Properties

• Compound Name: (3S)-1-cyclopropylimino-N-(3,4-difluorophenyl)-7-methyl-1-oxo-3-(4-phenylbutan-2-yl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
• PubChem CID: 146607832
• Molecular Formula: C28H30F2N4O2S
• Molecular Weight: 524.64 g/mol
• Exact Mass: 524.21
• IUPAC Name: (3S)-1-cyclopropylimino-N-(3,4-difluorophenyl)-7-methyl-1-oxo-3-(4-phenylbutan-2-yl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
• SMILES: CC(CCc1ccccc1)[C@H]1C=Cc2c(cn(C)c2C(=O)Nc2ccc(F)c(F)c2)S(=O)(=NC2CC2)N1
• InChI: InChI=1S/C28H30F2N4O2S/c1-18(8-9-19-6-4-3-5-7-19)25-15-13-22-26(37(36,33-25)32-20-10-11-20)17-34(2)27(22)28(35)31-21-12-14-23(29)24(30)16-21/h3-7,12-18,20,25H,8-11H2,1-2H3,(H,31,35)(H,32,33,36)/t18?,25-,37?/m1/s1
• InChIKey: RNAODUZLKGNQQP-DIRSLIFFSA-N
• XLogP: 5.71
• TPSA: 75.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.64
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (3S)-1-cyclopropylimino-N-(3,4-difluorophenyl)-7-methyl-1-oxo-3-(4-phenylbutan-2-yl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide (CID 146607832) is (3S)-1-cyclopropylimino-N-(3,4-difluorophenyl)-7-methyl-1-oxo-3-(4-phenylbutan-2-yl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide.

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

The canonical SMILES for (3S)-1-cyclopropylimino-N-(3,4-difluorophenyl)-7-methyl-1-oxo-3-(4-phenylbutan-2-yl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide is CC(CCc1ccccc1)[C@H]1C=Cc2c(cn(C)c2C(=O)Nc2ccc(F)c(F)c2)S(=O)(=NC2CC2)N1.

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

The InChIKey is RNAODUZLKGNQQP-DIRSLIFFSA-N. The full InChI is InChI=1S/C28H30F2N4O2S/c1-18(8-9-19-6-4-3-5-7-19)25-15-13-22-26(37(36,33-25)32-20-10-11-20)17-34(2)27(22)28(35)31-21-12-14-23(29)24(30)16-21/h3-7,12-18,20,25H,8-11H2,1-2H3,(H,31,35)(H,32,33,36)/t18?,25-,37?/m1/s1.

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

(3S)-1-cyclopropylimino-N-(3,4-difluorophenyl)-7-methyl-1-oxo-3-(4-phenylbutan-2-yl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide has a molecular weight of 524.64 g/mol, XLogP of 5.71, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-cyclopropylimino-N-(3,4-difluorophenyl)-7-methyl-1-oxo-3-(4-phenylbutan-2-yl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide is sourced from PubChem (CID 146607832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).