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

C17H15F2N3O3 — CID 86693215

IUPAC9-fluoro-10-(4-fluoro-3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
SMILESCC(O)(C#Cc1cc2c(cc1F)OCCn1cc(C(N)=O)nc1-2)CF
InChIInChI=1S/C17H15F2N3O3/c1-17(24,9-18)3-2-10-6-11-14(7-12(10)19)25-5-4-22-8-13(15(20)23)21-16(11)22/h6-8,24H,4-5,9H2,1H3,(H2,20,23)
InChIKeyWXSRVVZLLPDJNW-UHFFFAOYSA-N
MW347.32 g/mol
LogP1.25
Rot. Bonds2

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

9-fluoro-10-(4-fluoro-3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide (PubChem CID 86693215) has the molecular formula C17H15F2N3O3 and a molecular weight of 347.32 g/mol. Its IUPAC name is 9-fluoro-10-(4-fluoro-3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide.

Molecular Properties

Compound Name9-fluoro-10-(4-fluoro-3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
PubChem CID86693215
Molecular FormulaC17H15F2N3O3
Molecular Weight347.32 g/mol
Exact Mass347.11
IUPAC Name9-fluoro-10-(4-fluoro-3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
SMILESCC(O)(C#Cc1cc2c(cc1F)OCCn1cc(C(N)=O)nc1-2)CF
InChIInChI=1S/C17H15F2N3O3/c1-17(24,9-18)3-2-10-6-11-14(7-12(10)19)25-5-4-22-8-13(15(20)23)21-16(11)22/h6-8,24H,4-5,9H2,1H3,(H2,20,23)
InChIKeyWXSRVVZLLPDJNW-UHFFFAOYSA-N
XLogP1.25
TPSA90.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.32
LogP ≤ 51.25
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-(4-fluoro-3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
The IUPAC name of 9-fluoro-10-(4-fluoro-3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide (CID 86693215) is 9-fluoro-10-(4-fluoro-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-(4-fluoro-3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
The canonical SMILES for 9-fluoro-10-(4-fluoro-3-hydroxy-3-methylbut-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)CF.
What is the InChIKey of 9-fluoro-10-(4-fluoro-3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
The InChIKey is WXSRVVZLLPDJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2N3O3/c1-17(24,9-18)3-2-10-6-11-14(7-12(10)19)25-5-4-22-8-13(15(20)23)21-16(11)22/h6-8,24H,4-5,9H2,1H3,(H2,20,23).
What are the key properties of 9-fluoro-10-(4-fluoro-3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
9-fluoro-10-(4-fluoro-3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide has a molecular weight of 347.32 g/mol, XLogP of 1.25, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-10-(4-fluoro-3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide is sourced from PubChem (CID 86693215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).