4,8-difluoro-9-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide

C19H15F2N3O4S — CID 86693554

IUPAC4,8-difluoro-9-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide
SMILESCN1CC[C@@](O)(C#Cc2cc3c(cc2F)OCC(F)c2sc(C(N)=O)nc2-3)C1=O
InChIInChI=1S/C19H15F2N3O4S/c1-24-5-4-19(27,18(24)26)3-2-9-6-10-13(7-11(9)20)28-8-12(21)15-14(10)23-17(29-15)16(22)25/h6-7,12,27H,4-5,8H2,1H3,(H2,22,25)/t12?,19-/m0/s1
InChIKeyQCYSVWXSKKLNFN-RKLCOFROSA-N
MW419.41 g/mol
LogP1.40
Rot. Bonds1

About 4,8-difluoro-9-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide

4,8-difluoro-9-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide (PubChem CID 86693554) has the molecular formula C19H15F2N3O4S and a molecular weight of 419.41 g/mol. Its IUPAC name is 4,8-difluoro-9-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide.

Molecular Properties

Compound Name4,8-difluoro-9-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide
PubChem CID86693554
Molecular FormulaC19H15F2N3O4S
Molecular Weight419.41 g/mol
Exact Mass419.08
IUPAC Name4,8-difluoro-9-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide
SMILESCN1CC[C@@](O)(C#Cc2cc3c(cc2F)OCC(F)c2sc(C(N)=O)nc2-3)C1=O
InChIInChI=1S/C19H15F2N3O4S/c1-24-5-4-19(27,18(24)26)3-2-9-6-10-13(7-11(9)20)28-8-12(21)15-14(10)23-17(29-15)16(22)25/h6-7,12,27H,4-5,8H2,1H3,(H2,22,25)/t12?,19-/m0/s1
InChIKeyQCYSVWXSKKLNFN-RKLCOFROSA-N
XLogP1.40
TPSA105.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.41
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4,8-difluoro-9-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,8-difluoro-9-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide?
The IUPAC name of 4,8-difluoro-9-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide (CID 86693554) is 4,8-difluoro-9-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide.
What is the SMILES notation for 4,8-difluoro-9-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide?
The canonical SMILES for 4,8-difluoro-9-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide is CN1CC[C@@](O)(C#Cc2cc3c(cc2F)OCC(F)c2sc(C(N)=O)nc2-3)C1=O.
What is the InChIKey of 4,8-difluoro-9-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide?
The InChIKey is QCYSVWXSKKLNFN-RKLCOFROSA-N. The full InChI is InChI=1S/C19H15F2N3O4S/c1-24-5-4-19(27,18(24)26)3-2-9-6-10-13(7-11(9)20)28-8-12(21)15-14(10)23-17(29-15)16(22)25/h6-7,12,27H,4-5,8H2,1H3,(H2,22,25)/t12?,19-/m0/s1.
What are the key properties of 4,8-difluoro-9-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide?
4,8-difluoro-9-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide has a molecular weight of 419.41 g/mol, XLogP of 1.40, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-difluoro-9-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide is sourced from PubChem (CID 86693554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).