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

C18H16F3N3O3 — CID 71715505

IUPAC10-(3-hydroxy-3-methylbut-1-ynyl)-3-(trifluoromethyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
SMILESCC(C)(O)C#Cc1ccc2c(c1)-c1nc(C(N)=O)c(C(F)(F)F)n1CCO2
InChIInChI=1S/C18H16F3N3O3/c1-17(2,26)6-5-10-3-4-12-11(9-10)16-23-13(15(22)25)14(18(19,20)21)24(16)7-8-27-12/h3-4,9,26H,7-8H2,1-2H3,(H2,22,25)
InChIKeyHBUIIABIUOTXQK-UHFFFAOYSA-N
MW379.34 g/mol
LogP2.18
Rot. Bonds1

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

10-(3-hydroxy-3-methylbut-1-ynyl)-3-(trifluoromethyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide (PubChem CID 71715505) has the molecular formula C18H16F3N3O3 and a molecular weight of 379.34 g/mol. Its IUPAC name is 10-(3-hydroxy-3-methylbut-1-ynyl)-3-(trifluoromethyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide.

Molecular Properties

Compound Name10-(3-hydroxy-3-methylbut-1-ynyl)-3-(trifluoromethyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
PubChem CID71715505
Molecular FormulaC18H16F3N3O3
Molecular Weight379.34 g/mol
Exact Mass379.11
IUPAC Name10-(3-hydroxy-3-methylbut-1-ynyl)-3-(trifluoromethyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
SMILESCC(C)(O)C#Cc1ccc2c(c1)-c1nc(C(N)=O)c(C(F)(F)F)n1CCO2
InChIInChI=1S/C18H16F3N3O3/c1-17(2,26)6-5-10-3-4-12-11(9-10)16-23-13(15(22)25)14(18(19,20)21)24(16)7-8-27-12/h3-4,9,26H,7-8H2,1-2H3,(H2,22,25)
InChIKeyHBUIIABIUOTXQK-UHFFFAOYSA-N
XLogP2.18
TPSA90.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.34
LogP ≤ 52.18
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 10-(3-hydroxy-3-methylbut-1-ynyl)-3-(trifluoromethyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
The IUPAC name of 10-(3-hydroxy-3-methylbut-1-ynyl)-3-(trifluoromethyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide (CID 71715505) is 10-(3-hydroxy-3-methylbut-1-ynyl)-3-(trifluoromethyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide.
What is the SMILES notation for 10-(3-hydroxy-3-methylbut-1-ynyl)-3-(trifluoromethyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
The canonical SMILES for 10-(3-hydroxy-3-methylbut-1-ynyl)-3-(trifluoromethyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide is CC(C)(O)C#Cc1ccc2c(c1)-c1nc(C(N)=O)c(C(F)(F)F)n1CCO2.
What is the InChIKey of 10-(3-hydroxy-3-methylbut-1-ynyl)-3-(trifluoromethyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
The InChIKey is HBUIIABIUOTXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O3/c1-17(2,26)6-5-10-3-4-12-11(9-10)16-23-13(15(22)25)14(18(19,20)21)24(16)7-8-27-12/h3-4,9,26H,7-8H2,1-2H3,(H2,22,25).
What are the key properties of 10-(3-hydroxy-3-methylbut-1-ynyl)-3-(trifluoromethyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
10-(3-hydroxy-3-methylbut-1-ynyl)-3-(trifluoromethyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide has a molecular weight of 379.34 g/mol, XLogP of 2.18, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(3-hydroxy-3-methylbut-1-ynyl)-3-(trifluoromethyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide is sourced from PubChem (CID 71715505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).