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

C23H22N4O4 — CID 86693283

IUPAC10-(3-hydroxy-3-methylbut-1-ynyl)-3-(pyridin-2-yloxymethyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
SMILESCC(C)(O)C#Cc1ccc2c(c1)-c1nc(C(N)=O)c(COc3ccccn3)n1CCO2
InChIInChI=1S/C23H22N4O4/c1-23(2,29)9-8-15-6-7-18-16(13-15)22-26-20(21(24)28)17(27(22)11-12-30-18)14-31-19-5-3-4-10-25-19/h3-7,10,13,29H,11-12,14H2,1-2H3,(H2,24,28)
InChIKeyXNLCYLXXOXJELS-UHFFFAOYSA-N
MW418.45 g/mol
LogP2.14
Rot. Bonds4

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

10-(3-hydroxy-3-methylbut-1-ynyl)-3-(pyridin-2-yloxymethyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide (PubChem CID 86693283) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is 10-(3-hydroxy-3-methylbut-1-ynyl)-3-(pyridin-2-yloxymethyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide.

Molecular Properties

Compound Name10-(3-hydroxy-3-methylbut-1-ynyl)-3-(pyridin-2-yloxymethyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
PubChem CID86693283
Molecular FormulaC23H22N4O4
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC Name10-(3-hydroxy-3-methylbut-1-ynyl)-3-(pyridin-2-yloxymethyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
SMILESCC(C)(O)C#Cc1ccc2c(c1)-c1nc(C(N)=O)c(COc3ccccn3)n1CCO2
InChIInChI=1S/C23H22N4O4/c1-23(2,29)9-8-15-6-7-18-16(13-15)22-26-20(21(24)28)17(27(22)11-12-30-18)14-31-19-5-3-4-10-25-19/h3-7,10,13,29H,11-12,14H2,1-2H3,(H2,24,28)
InChIKeyXNLCYLXXOXJELS-UHFFFAOYSA-N
XLogP2.14
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 52.14
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 10-(3-hydroxy-3-methylbut-1-ynyl)-3-(pyridin-2-yloxymethyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
The IUPAC name of 10-(3-hydroxy-3-methylbut-1-ynyl)-3-(pyridin-2-yloxymethyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide (CID 86693283) is 10-(3-hydroxy-3-methylbut-1-ynyl)-3-(pyridin-2-yloxymethyl)-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-(pyridin-2-yloxymethyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
The canonical SMILES for 10-(3-hydroxy-3-methylbut-1-ynyl)-3-(pyridin-2-yloxymethyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide is CC(C)(O)C#Cc1ccc2c(c1)-c1nc(C(N)=O)c(COc3ccccn3)n1CCO2.
What is the InChIKey of 10-(3-hydroxy-3-methylbut-1-ynyl)-3-(pyridin-2-yloxymethyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
The InChIKey is XNLCYLXXOXJELS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4/c1-23(2,29)9-8-15-6-7-18-16(13-15)22-26-20(21(24)28)17(27(22)11-12-30-18)14-31-19-5-3-4-10-25-19/h3-7,10,13,29H,11-12,14H2,1-2H3,(H2,24,28).
What are the key properties of 10-(3-hydroxy-3-methylbut-1-ynyl)-3-(pyridin-2-yloxymethyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
10-(3-hydroxy-3-methylbut-1-ynyl)-3-(pyridin-2-yloxymethyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide has a molecular weight of 418.45 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(3-hydroxy-3-methylbut-1-ynyl)-3-(pyridin-2-yloxymethyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide is sourced from PubChem (CID 86693283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).