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

C29H30FN5O2S — CID 146607549

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

(3S)-N-(3-cyano-4-fluorophenyl)-1-cyclopropylimino-7-methyl-1-oxo-3-(4-phenylbutan-2-yl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide (PubChem CID 146607549) has the molecular formula C29H30FN5O2S and a molecular weight of 531.66 g/mol. Its IUPAC name is (3S)-N-(3-cyano-4-fluorophenyl)-1-cyclopropylimino-7-methyl-1-oxo-3-(4-phenylbutan-2-yl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-(3-cyano-4-fluorophenyl)-1-cyclopropylimino-7-methyl-1-oxo-3-(4-phenylbutan-2-yl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide
• PubChem CID: 146607549
• Molecular Formula: C29H30FN5O2S
• Molecular Weight: 531.66 g/mol
• Exact Mass: 531.21
• IUPAC Name: (3S)-N-(3-cyano-4-fluorophenyl)-1-cyclopropylimino-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(C#N)c2)S(=O)(=NC2CC2)N1
• InChI: InChI=1S/C29H30FN5O2S/c1-19(8-9-20-6-4-3-5-7-20)26-15-13-24-27(38(37,34-26)33-22-10-11-22)18-35(2)28(24)29(36)32-23-12-14-25(30)21(16-23)17-31/h3-7,12-16,18-19,22,26H,8-11H2,1-2H3,(H,32,36)(H,33,34,37)/t19?,26-,38?/m1/s1
• InChIKey: MTSXHSKWXSPDCT-BMHGGXBJSA-N
• XLogP: 5.45
• TPSA: 99.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.66
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (3S)-N-(3-cyano-4-fluorophenyl)-1-cyclopropylimino-7-methyl-1-oxo-3-(4-phenylbutan-2-yl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide (CID 146607549) is (3S)-N-(3-cyano-4-fluorophenyl)-1-cyclopropylimino-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)-N-(3-cyano-4-fluorophenyl)-1-cyclopropylimino-7-methyl-1-oxo-3-(4-phenylbutan-2-yl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide?

The canonical SMILES for (3S)-N-(3-cyano-4-fluorophenyl)-1-cyclopropylimino-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(C#N)c2)S(=O)(=NC2CC2)N1.

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

The InChIKey is MTSXHSKWXSPDCT-BMHGGXBJSA-N. The full InChI is InChI=1S/C29H30FN5O2S/c1-19(8-9-20-6-4-3-5-7-20)26-15-13-24-27(38(37,34-26)33-22-10-11-22)18-35(2)28(24)29(36)32-23-12-14-25(30)21(16-23)17-31/h3-7,12-16,18-19,22,26H,8-11H2,1-2H3,(H,32,36)(H,33,34,37)/t19?,26-,38?/m1/s1.

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

(3S)-N-(3-cyano-4-fluorophenyl)-1-cyclopropylimino-7-methyl-1-oxo-3-(4-phenylbutan-2-yl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide has a molecular weight of 531.66 g/mol, XLogP of 5.45, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-(3-cyano-4-fluorophenyl)-1-cyclopropylimino-7-methyl-1-oxo-3-(4-phenylbutan-2-yl)-2,3-dihydropyrrolo[3,4-f]thiazepine-6-carboxamide is sourced from PubChem (CID 146607549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).