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

C17H16FN3O3 — CID 71714710

IUPAC9-fluoro-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
SMILESCC(C)(O)C#Cc1cc2c(cc1F)OCCn1cc(C(N)=O)nc1-2
InChIInChI=1S/C17H16FN3O3/c1-17(2,23)4-3-10-7-11-14(8-12(10)18)24-6-5-21-9-13(15(19)22)20-16(11)21/h7-9,23H,5-6H2,1-2H3,(H2,19,22)
InChIKeyNHWJFZLFPBYAJL-UHFFFAOYSA-N
MW329.33 g/mol
LogP1.30
Rot. Bonds1

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

9-fluoro-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide (PubChem CID 71714710) has the molecular formula C17H16FN3O3 and a molecular weight of 329.33 g/mol. Its IUPAC name is 9-fluoro-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide.

Molecular Properties

Compound Name9-fluoro-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
PubChem CID71714710
Molecular FormulaC17H16FN3O3
Molecular Weight329.33 g/mol
Exact Mass329.12
IUPAC Name9-fluoro-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
SMILESCC(C)(O)C#Cc1cc2c(cc1F)OCCn1cc(C(N)=O)nc1-2
InChIInChI=1S/C17H16FN3O3/c1-17(2,23)4-3-10-7-11-14(8-12(10)18)24-6-5-21-9-13(15(19)22)20-16(11)21/h7-9,23H,5-6H2,1-2H3,(H2,19,22)
InChIKeyNHWJFZLFPBYAJL-UHFFFAOYSA-N
XLogP1.30
TPSA90.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.33
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
The IUPAC name of 9-fluoro-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide (CID 71714710) is 9-fluoro-10-(3-hydroxy-3-methylbut-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-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
The canonical SMILES for 9-fluoro-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide is CC(C)(O)C#Cc1cc2c(cc1F)OCCn1cc(C(N)=O)nc1-2.
What is the InChIKey of 9-fluoro-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
The InChIKey is NHWJFZLFPBYAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O3/c1-17(2,23)4-3-10-7-11-14(8-12(10)18)24-6-5-21-9-13(15(19)22)20-16(11)21/h7-9,23H,5-6H2,1-2H3,(H2,19,22).
What are the key properties of 9-fluoro-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
9-fluoro-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide has a molecular weight of 329.33 g/mol, XLogP of 1.30, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide is sourced from PubChem (CID 71714710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).