(3S)-N-(3-cyano-4-fluorophenyl)-3-(3,3-difluoro-1-hydroxyprop-2-enyl)-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide

C18H15F3N4O5S — CID 155062049

About (3S)-N-(3-cyano-4-fluorophenyl)-3-(3,3-difluoro-1-hydroxyprop-2-enyl)-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide

(3S)-N-(3-cyano-4-fluorophenyl)-3-(3,3-difluoro-1-hydroxyprop-2-enyl)-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide (PubChem CID 155062049) has the molecular formula C18H15F3N4O5S and a molecular weight of 456.40 g/mol. Its IUPAC name is (3S)-N-(3-cyano-4-fluorophenyl)-3-(3,3-difluoro-1-hydroxyprop-2-enyl)-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-(3-cyano-4-fluorophenyl)-3-(3,3-difluoro-1-hydroxyprop-2-enyl)-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide
• PubChem CID: 155062049
• Molecular Formula: C18H15F3N4O5S
• Molecular Weight: 456.40 g/mol
• Exact Mass: 456.07
• IUPAC Name: (3S)-N-(3-cyano-4-fluorophenyl)-3-(3,3-difluoro-1-hydroxyprop-2-enyl)-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide
• SMILES: Cn1cc2c(c1C(=O)Nc1ccc(F)c(C#N)c1)OC[C@H](C(O)C=C(F)F)NS2(=O)=O
• InChI: InChI=1S/C18H15F3N4O5S/c1-25-7-14-17(30-8-12(24-31(14,28)29)13(26)5-15(20)21)16(25)18(27)23-10-2-3-11(19)9(4-10)6-22/h2-5,7,12-13,24,26H,8H2,1H3,(H,23,27)/t12-,13?/m1/s1
• InChIKey: LZPFBKBMKQXFAR-PZORYLMUSA-N
• XLogP: 1.47
• TPSA: 133.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.40
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3-cyano-4-fluorophenyl)-3-(3,3-difluoro-1-hydroxyprop-2-enyl)-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide?

The IUPAC name of (3S)-N-(3-cyano-4-fluorophenyl)-3-(3,3-difluoro-1-hydroxyprop-2-enyl)-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide (CID 155062049) is (3S)-N-(3-cyano-4-fluorophenyl)-3-(3,3-difluoro-1-hydroxyprop-2-enyl)-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide.

What is the SMILES notation for (3S)-N-(3-cyano-4-fluorophenyl)-3-(3,3-difluoro-1-hydroxyprop-2-enyl)-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide?

The canonical SMILES for (3S)-N-(3-cyano-4-fluorophenyl)-3-(3,3-difluoro-1-hydroxyprop-2-enyl)-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide is Cn1cc2c(c1C(=O)Nc1ccc(F)c(C#N)c1)OC[C@H](C(O)C=C(F)F)NS2(=O)=O.

What is the InChIKey of (3S)-N-(3-cyano-4-fluorophenyl)-3-(3,3-difluoro-1-hydroxyprop-2-enyl)-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide?

The InChIKey is LZPFBKBMKQXFAR-PZORYLMUSA-N. The full InChI is InChI=1S/C18H15F3N4O5S/c1-25-7-14-17(30-8-12(24-31(14,28)29)13(26)5-15(20)21)16(25)18(27)23-10-2-3-11(19)9(4-10)6-22/h2-5,7,12-13,24,26H,8H2,1H3,(H,23,27)/t12-,13?/m1/s1.

What are the key properties of (3S)-N-(3-cyano-4-fluorophenyl)-3-(3,3-difluoro-1-hydroxyprop-2-enyl)-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide?

(3S)-N-(3-cyano-4-fluorophenyl)-3-(3,3-difluoro-1-hydroxyprop-2-enyl)-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide has a molecular weight of 456.40 g/mol, XLogP of 1.47, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-(3-cyano-4-fluorophenyl)-3-(3,3-difluoro-1-hydroxyprop-2-enyl)-7-methyl-1,1-dioxo-3,4-dihydro-2H-pyrrolo[3,4-b][1,4,5]oxathiazepine-6-carboxamide is sourced from PubChem (CID 155062049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).