9-fluoro-10-[3-hydroxy-3-(1,3-thiazol-2-yl)but-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide

C19H15FN4O3S — CID 71715396

IUPAC9-fluoro-10-[3-hydroxy-3-(1,3-thiazol-2-yl)but-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
SMILESCC(O)(C#Cc1cc2c(cc1F)OCCn1cc(C(N)=O)nc1-2)c1nccs1
InChIInChI=1S/C19H15FN4O3S/c1-19(26,18-22-4-7-28-18)3-2-11-8-12-15(9-13(11)20)27-6-5-24-10-14(16(21)25)23-17(12)24/h4,7-10,26H,5-6H2,1H3,(H2,21,25)
InChIKeyQIPCUIVTYRQKQA-UHFFFAOYSA-N
MW398.42 g/mol
LogP1.90
Rot. Bonds2

About 9-fluoro-10-[3-hydroxy-3-(1,3-thiazol-2-yl)but-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide

9-fluoro-10-[3-hydroxy-3-(1,3-thiazol-2-yl)but-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide (PubChem CID 71715396) has the molecular formula C19H15FN4O3S and a molecular weight of 398.42 g/mol. Its IUPAC name is 9-fluoro-10-[3-hydroxy-3-(1,3-thiazol-2-yl)but-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide.

Molecular Properties

Compound Name9-fluoro-10-[3-hydroxy-3-(1,3-thiazol-2-yl)but-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
PubChem CID71715396
Molecular FormulaC19H15FN4O3S
Molecular Weight398.42 g/mol
Exact Mass398.08
IUPAC Name9-fluoro-10-[3-hydroxy-3-(1,3-thiazol-2-yl)but-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
SMILESCC(O)(C#Cc1cc2c(cc1F)OCCn1cc(C(N)=O)nc1-2)c1nccs1
InChIInChI=1S/C19H15FN4O3S/c1-19(26,18-22-4-7-28-18)3-2-11-8-12-15(9-13(11)20)27-6-5-24-10-14(16(21)25)23-17(12)24/h4,7-10,26H,5-6H2,1H3,(H2,21,25)
InChIKeyQIPCUIVTYRQKQA-UHFFFAOYSA-N
XLogP1.90
TPSA103.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 9-fluoro-10-[3-hydroxy-3-(1,3-thiazol-2-yl)but-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
The IUPAC name of 9-fluoro-10-[3-hydroxy-3-(1,3-thiazol-2-yl)but-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide (CID 71715396) is 9-fluoro-10-[3-hydroxy-3-(1,3-thiazol-2-yl)but-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide.
What is the SMILES notation for 9-fluoro-10-[3-hydroxy-3-(1,3-thiazol-2-yl)but-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
The canonical SMILES for 9-fluoro-10-[3-hydroxy-3-(1,3-thiazol-2-yl)but-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide is CC(O)(C#Cc1cc2c(cc1F)OCCn1cc(C(N)=O)nc1-2)c1nccs1.
What is the InChIKey of 9-fluoro-10-[3-hydroxy-3-(1,3-thiazol-2-yl)but-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
The InChIKey is QIPCUIVTYRQKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN4O3S/c1-19(26,18-22-4-7-28-18)3-2-11-8-12-15(9-13(11)20)27-6-5-24-10-14(16(21)25)23-17(12)24/h4,7-10,26H,5-6H2,1H3,(H2,21,25).
What are the key properties of 9-fluoro-10-[3-hydroxy-3-(1,3-thiazol-2-yl)but-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
9-fluoro-10-[3-hydroxy-3-(1,3-thiazol-2-yl)but-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide has a molecular weight of 398.42 g/mol, XLogP of 1.90, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-10-[3-hydroxy-3-(1,3-thiazol-2-yl)but-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide is sourced from PubChem (CID 71715396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).