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

C18H19N3O3 — CID 71715454

IUPAC10-(4-hydroxy-3,3-dimethylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
SMILESCC(C)(C#Cc1ccc2c(c1)-c1nc(C(N)=O)cn1CCO2)CO
InChIInChI=1S/C18H19N3O3/c1-18(2,11-22)6-5-12-3-4-15-13(9-12)17-20-14(16(19)23)10-21(17)7-8-24-15/h3-4,9-10,22H,7-8,11H2,1-2H3,(H2,19,23)
InChIKeyWMNSYBVORUCEJS-UHFFFAOYSA-N
MW325.37 g/mol
LogP1.41
Rot. Bonds2

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

10-(4-hydroxy-3,3-dimethylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide (PubChem CID 71715454) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is 10-(4-hydroxy-3,3-dimethylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide.

Molecular Properties

Compound Name10-(4-hydroxy-3,3-dimethylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
PubChem CID71715454
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Name10-(4-hydroxy-3,3-dimethylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
SMILESCC(C)(C#Cc1ccc2c(c1)-c1nc(C(N)=O)cn1CCO2)CO
InChIInChI=1S/C18H19N3O3/c1-18(2,11-22)6-5-12-3-4-15-13(9-12)17-20-14(16(19)23)10-21(17)7-8-24-15/h3-4,9-10,22H,7-8,11H2,1-2H3,(H2,19,23)
InChIKeyWMNSYBVORUCEJS-UHFFFAOYSA-N
XLogP1.41
TPSA90.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 51.41
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-(4-hydroxy-3,3-dimethylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
The IUPAC name of 10-(4-hydroxy-3,3-dimethylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide (CID 71715454) is 10-(4-hydroxy-3,3-dimethylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide.
What is the SMILES notation for 10-(4-hydroxy-3,3-dimethylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
The canonical SMILES for 10-(4-hydroxy-3,3-dimethylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide is CC(C)(C#Cc1ccc2c(c1)-c1nc(C(N)=O)cn1CCO2)CO.
What is the InChIKey of 10-(4-hydroxy-3,3-dimethylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
The InChIKey is WMNSYBVORUCEJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3/c1-18(2,11-22)6-5-12-3-4-15-13(9-12)17-20-14(16(19)23)10-21(17)7-8-24-15/h3-4,9-10,22H,7-8,11H2,1-2H3,(H2,19,23).
What are the key properties of 10-(4-hydroxy-3,3-dimethylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
10-(4-hydroxy-3,3-dimethylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide has a molecular weight of 325.37 g/mol, XLogP of 1.41, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-hydroxy-3,3-dimethylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide is sourced from PubChem (CID 71715454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).