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

C19H16FN3O4S — CID 86693198

IUPAC8-fluoro-9-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide
SMILESCN1CCC(O)(C#Cc2cc3c(cc2F)OCCc2sc(C(N)=O)nc2-3)C1=O
InChIInChI=1S/C19H16FN3O4S/c1-23-6-5-19(26,18(23)25)4-2-10-8-11-13(9-12(10)20)27-7-3-14-15(11)22-17(28-14)16(21)24/h8-9,26H,3,5-7H2,1H3,(H2,21,24)
InChIKeyFNDOSGYXQRCYCL-UHFFFAOYSA-N
MW401.42 g/mol
LogP0.93
Rot. Bonds1

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

8-fluoro-9-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide (PubChem CID 86693198) has the molecular formula C19H16FN3O4S and a molecular weight of 401.42 g/mol. Its IUPAC name is 8-fluoro-9-[2-(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 Name8-fluoro-9-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide
PubChem CID86693198
Molecular FormulaC19H16FN3O4S
Molecular Weight401.42 g/mol
Exact Mass401.08
IUPAC Name8-fluoro-9-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide
SMILESCN1CCC(O)(C#Cc2cc3c(cc2F)OCCc2sc(C(N)=O)nc2-3)C1=O
InChIInChI=1S/C19H16FN3O4S/c1-23-6-5-19(26,18(23)25)4-2-10-8-11-13(9-12(10)20)27-7-3-14-15(11)22-17(28-14)16(21)24/h8-9,26H,3,5-7H2,1H3,(H2,21,24)
InChIKeyFNDOSGYXQRCYCL-UHFFFAOYSA-N
XLogP0.93
TPSA105.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-9-[2-(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 8-fluoro-9-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide (CID 86693198) is 8-fluoro-9-[2-(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 8-fluoro-9-[2-(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 8-fluoro-9-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide is CN1CCC(O)(C#Cc2cc3c(cc2F)OCCc2sc(C(N)=O)nc2-3)C1=O.
What is the InChIKey of 8-fluoro-9-[2-(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 FNDOSGYXQRCYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O4S/c1-23-6-5-19(26,18(23)25)4-2-10-8-11-13(9-12(10)20)27-7-3-14-15(11)22-17(28-14)16(21)24/h8-9,26H,3,5-7H2,1H3,(H2,21,24).
What are the key properties of 8-fluoro-9-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide?
8-fluoro-9-[2-(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 401.42 g/mol, XLogP of 0.93, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-9-[2-(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 86693198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).