(3R)-N-(3-cyano-4-fluorophenyl)-7-methyl-1-methylimino-1-oxo-3-propan-2-yl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide

C20H24FN5O2S — CID 146607794

About (3R)-N-(3-cyano-4-fluorophenyl)-7-methyl-1-methylimino-1-oxo-3-propan-2-yl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide

(3R)-N-(3-cyano-4-fluorophenyl)-7-methyl-1-methylimino-1-oxo-3-propan-2-yl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide (PubChem CID 146607794) has the molecular formula C20H24FN5O2S and a molecular weight of 417.51 g/mol. Its IUPAC name is (3R)-N-(3-cyano-4-fluorophenyl)-7-methyl-1-methylimino-1-oxo-3-propan-2-yl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-(3-cyano-4-fluorophenyl)-7-methyl-1-methylimino-1-oxo-3-propan-2-yl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
• PubChem CID: 146607794
• Molecular Formula: C20H24FN5O2S
• Molecular Weight: 417.51 g/mol
• Exact Mass: 417.16
• IUPAC Name: (3R)-N-(3-cyano-4-fluorophenyl)-7-methyl-1-methylimino-1-oxo-3-propan-2-yl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
• SMILES: CN=S1(=O)N[C@@H](C(C)C)CCc2c1cn(C)c2C(=O)Nc1ccc(F)c(C#N)c1
• InChI: InChI=1S/C20H24FN5O2S/c1-12(2)17-8-6-15-18(29(28,23-3)25-17)11-26(4)19(15)20(27)24-14-5-7-16(21)13(9-14)10-22/h5,7,9,11-12,17H,6,8H2,1-4H3,(H,24,27)(H,23,25,28)/t17-,29?/m1/s1
• InChIKey: BEYRTTZTWHXYSR-RLDYEDSHSA-N
• XLogP: 3.22
• TPSA: 99.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.51
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (3R)-N-(3-cyano-4-fluorophenyl)-7-methyl-1-methylimino-1-oxo-3-propan-2-yl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide (CID 146607794) is (3R)-N-(3-cyano-4-fluorophenyl)-7-methyl-1-methylimino-1-oxo-3-propan-2-yl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide.

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

The canonical SMILES for (3R)-N-(3-cyano-4-fluorophenyl)-7-methyl-1-methylimino-1-oxo-3-propan-2-yl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide is CN=S1(=O)N[C@@H](C(C)C)CCc2c1cn(C)c2C(=O)Nc1ccc(F)c(C#N)c1.

What is the InChIKey of (3R)-N-(3-cyano-4-fluorophenyl)-7-methyl-1-methylimino-1-oxo-3-propan-2-yl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide?

The InChIKey is BEYRTTZTWHXYSR-RLDYEDSHSA-N. The full InChI is InChI=1S/C20H24FN5O2S/c1-12(2)17-8-6-15-18(29(28,23-3)25-17)11-26(4)19(15)20(27)24-14-5-7-16(21)13(9-14)10-22/h5,7,9,11-12,17H,6,8H2,1-4H3,(H,24,27)(H,23,25,28)/t17-,29?/m1/s1.

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

(3R)-N-(3-cyano-4-fluorophenyl)-7-methyl-1-methylimino-1-oxo-3-propan-2-yl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide has a molecular weight of 417.51 g/mol, XLogP of 3.22, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-(3-cyano-4-fluorophenyl)-7-methyl-1-methylimino-1-oxo-3-propan-2-yl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide is sourced from PubChem (CID 146607794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).