(4R)-1',1'-difluoro-9-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]spiro[5H-[1]benzoxepino[5,4-d][1,3]thiazole-4,2'-cyclopropane]-2-carboxamide;(4S)-1',1'-difluoro-9-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]spiro[5H-[1]benzoxepino[5,4-d][1,3]thiazole-4,2'-cyclopropane]-2-carboxamide

C42H34F4N6O8S2 — CID 157368420

About (4R)-1',1'-difluoro-9-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]spiro[5H-[1]benzoxepino[5,4-d][1,3]thiazole-4,2'-cyclopropane]-2-carboxamide;(4S)-1',1'-difluoro-9-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]spiro[5H-[1]benzoxepino[5,4-d][1,3]thiazole-4,2'-cyclopropane]-2-carboxamide

(4R)-1',1'-difluoro-9-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]spiro[5H-[1]benzoxepino[5,4-d][1,3]thiazole-4,2'-cyclopropane]-2-carboxamide;(4S)-1',1'-difluoro-9-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]spiro[5H-[1]benzoxepino[5,4-d][1,3]thiazole-4,2'-cyclopropane]-2-carboxamide (PubChem CID 157368420) has the molecular formula C42H34F4N6O8S2 and a molecular weight of 890.89 g/mol. Its IUPAC name is (4R)-1',1'-difluoro-9-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]spiro[5H-[1]benzoxepino[5,4-d][1,3]thiazole-4,2'-cyclopropane]-2-carboxamide;(4S)-1',1'-difluoro-9-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]spiro[5H-[1]benzoxepino[5,4-d][1,3]thiazole-4,2'-cyclopropane]-2-carboxamide.

Molecular Properties

• Compound Name: (4R)-1',1'-difluoro-9-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]spiro[5H-[1]benzoxepino[5,4-d][1,3]thiazole-4,2'-cyclopropane]-2-carboxamide;(4S)-1',1'-difluoro-9-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]spiro[5H-[1]benzoxepino[5,4-d][1,3]thiazole-4,2'-cyclopropane]-2-carboxamide
• PubChem CID: 157368420
• Molecular Formula: C42H34F4N6O8S2
• Molecular Weight: 890.89 g/mol
• Exact Mass: 890.18
• IUPAC Name: (4R)-1',1'-difluoro-9-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]spiro[5H-[1]benzoxepino[5,4-d][1,3]thiazole-4,2'-cyclopropane]-2-carboxamide;(4S)-1',1'-difluoro-9-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]spiro[5H-[1]benzoxepino[5,4-d][1,3]thiazole-4,2'-cyclopropane]-2-carboxamide
• SMILES: CN1CC[C@@](O)(C#Cc2ccc3c(c2)-c2nc(C(N)=O)sc2[C@@]2(CO3)CC2(F)F)C1=O.CN1CC[C@@](O)(C#Cc2ccc3c(c2)-c2nc(C(N)=O)sc2[C@]2(CO3)CC2(F)F)C1=O
• InChI: InChI=1S/2C21H17F2N3O4S/c2*1-26-7-6-20(29,18(26)28)5-4-11-2-3-13-12(8-11)14-15(31-17(25-14)16(24)27)19(10-30-13)9-21(19,22)23/h2*2-3,8,29H,6-7,9-10H2,1H3,(H2,24,27)/t19-,20+;19-,20-/m10/s1
• InChIKey: BJLRAODRQSCKLL-NEKPRPMVSA-N
• XLogP: 3.05
• TPSA: 211.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 2
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	890.89
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-1',1'-difluoro-9-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]spiro[5H-[1]benzoxepino[5,4-d][1,3]thiazole-4,2'-cyclopropane]-2-carboxamide;(4S)-1',1'-difluoro-9-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]spiro[5H-[1]benzoxepino[5,4-d][1,3]thiazole-4,2'-cyclopropane]-2-carboxamide?

The IUPAC name of (4R)-1',1'-difluoro-9-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]spiro[5H-[1]benzoxepino[5,4-d][1,3]thiazole-4,2'-cyclopropane]-2-carboxamide;(4S)-1',1'-difluoro-9-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]spiro[5H-[1]benzoxepino[5,4-d][1,3]thiazole-4,2'-cyclopropane]-2-carboxamide (CID 157368420) is (4R)-1',1'-difluoro-9-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]spiro[5H-[1]benzoxepino[5,4-d][1,3]thiazole-4,2'-cyclopropane]-2-carboxamide;(4S)-1',1'-difluoro-9-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]spiro[5H-[1]benzoxepino[5,4-d][1,3]thiazole-4,2'-cyclopropane]-2-carboxamide.

What is the SMILES notation for (4R)-1',1'-difluoro-9-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]spiro[5H-[1]benzoxepino[5,4-d][1,3]thiazole-4,2'-cyclopropane]-2-carboxamide;(4S)-1',1'-difluoro-9-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]spiro[5H-[1]benzoxepino[5,4-d][1,3]thiazole-4,2'-cyclopropane]-2-carboxamide?

The canonical SMILES for (4R)-1',1'-difluoro-9-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]spiro[5H-[1]benzoxepino[5,4-d][1,3]thiazole-4,2'-cyclopropane]-2-carboxamide;(4S)-1',1'-difluoro-9-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]spiro[5H-[1]benzoxepino[5,4-d][1,3]thiazole-4,2'-cyclopropane]-2-carboxamide is CN1CC[C@@](O)(C#Cc2ccc3c(c2)-c2nc(C(N)=O)sc2[C@@]2(CO3)CC2(F)F)C1=O.CN1CC[C@@](O)(C#Cc2ccc3c(c2)-c2nc(C(N)=O)sc2[C@]2(CO3)CC2(F)F)C1=O.

What is the InChIKey of (4R)-1',1'-difluoro-9-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]spiro[5H-[1]benzoxepino[5,4-d][1,3]thiazole-4,2'-cyclopropane]-2-carboxamide;(4S)-1',1'-difluoro-9-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]spiro[5H-[1]benzoxepino[5,4-d][1,3]thiazole-4,2'-cyclopropane]-2-carboxamide?

The InChIKey is BJLRAODRQSCKLL-NEKPRPMVSA-N. The full InChI is InChI=1S/2C21H17F2N3O4S/c2*1-26-7-6-20(29,18(26)28)5-4-11-2-3-13-12(8-11)14-15(31-17(25-14)16(24)27)19(10-30-13)9-21(19,22)23/h2*2-3,8,29H,6-7,9-10H2,1H3,(H2,24,27)/t19-,20+;19-,20-/m10/s1.

What are the key properties of (4R)-1',1'-difluoro-9-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]spiro[5H-[1]benzoxepino[5,4-d][1,3]thiazole-4,2'-cyclopropane]-2-carboxamide;(4S)-1',1'-difluoro-9-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]spiro[5H-[1]benzoxepino[5,4-d][1,3]thiazole-4,2'-cyclopropane]-2-carboxamide?

(4R)-1',1'-difluoro-9-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]spiro[5H-[1]benzoxepino[5,4-d][1,3]thiazole-4,2'-cyclopropane]-2-carboxamide;(4S)-1',1'-difluoro-9-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]spiro[5H-[1]benzoxepino[5,4-d][1,3]thiazole-4,2'-cyclopropane]-2-carboxamide has a molecular weight of 890.89 g/mol, XLogP of 3.05, 2 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-1',1'-difluoro-9-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]spiro[5H-[1]benzoxepino[5,4-d][1,3]thiazole-4,2'-cyclopropane]-2-carboxamide;(4S)-1',1'-difluoro-9-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]spiro[5H-[1]benzoxepino[5,4-d][1,3]thiazole-4,2'-cyclopropane]-2-carboxamide is sourced from PubChem (CID 157368420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).