10-ethynyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide

C14H11N3O2 — CID 123427289

IUPAC10-ethynyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
SMILESC#Cc1ccc2c(c1)-c1nc(C(N)=O)cn1CCO2
InChIInChI=1S/C14H11N3O2/c1-2-9-3-4-12-10(7-9)14-16-11(13(15)18)8-17(14)5-6-19-12/h1,3-4,7-8H,5-6H2,(H2,15,18)
InChIKeyFMWCNIUZVZMRFR-UHFFFAOYSA-N
MW253.26 g/mol
LogP1.02
Rot. Bonds1

About 10-ethynyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide

10-ethynyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide (PubChem CID 123427289) has the molecular formula C14H11N3O2 and a molecular weight of 253.26 g/mol. Its IUPAC name is 10-ethynyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide.

Molecular Properties

Compound Name10-ethynyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
PubChem CID123427289
Molecular FormulaC14H11N3O2
Molecular Weight253.26 g/mol
Exact Mass253.09
IUPAC Name10-ethynyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
SMILESC#Cc1ccc2c(c1)-c1nc(C(N)=O)cn1CCO2
InChIInChI=1S/C14H11N3O2/c1-2-9-3-4-12-10(7-9)14-16-11(13(15)18)8-17(14)5-6-19-12/h1,3-4,7-8H,5-6H2,(H2,15,18)
InChIKeyFMWCNIUZVZMRFR-UHFFFAOYSA-N
XLogP1.02
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

10-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
CID 71714694
10-(4-hydroxy-3,3-dimethylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
CID 71715454
10-[2-(3-hydroxy-1-methylpyrrolidin-3-yl)ethynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
CID 71714727
10-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxylic acid
CID 71743273
9-fluoro-10-[3-hydroxy-3-(1-methylimidazol-4-yl)but-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
CID 86693220
9-fluoro-10-(4-methoxy-3,3-dimethylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
CID 71715283
10-[4-(azetidin-1-yl)-3-hydroxy-3-methyl-4-oxobut-1-ynyl]-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
CID 71715105
10-bromo-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide;10-bromo-9-fluoro-3-iodo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
CID 160528366
9-fluoro-10-[3-hydroxy-3-(4-methyl-2-pyridinyl)but-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
CID 86693207
10-bromo-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide;3-ethynyloxolan-3-ol;9-fluoro-10-[2-(3-hydroxyoxolan-3-yl)ethynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
CID 158445387
N-(1-aminoethylidene)-13-methyl-9-oxa-3,6,12-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,4,11,13-pentaene-4-carboxamide
CID 123150819
9-fluoro-10-[3-hydroxy-3-(1-methylimidazol-2-yl)but-1-ynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
CID 86693210

Frequently Asked Questions

What is the IUPAC name of 10-ethynyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
The IUPAC name of 10-ethynyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide (CID 123427289) is 10-ethynyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide.
What is the SMILES notation for 10-ethynyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
The canonical SMILES for 10-ethynyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide is C#Cc1ccc2c(c1)-c1nc(C(N)=O)cn1CCO2.
What is the InChIKey of 10-ethynyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
The InChIKey is FMWCNIUZVZMRFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O2/c1-2-9-3-4-12-10(7-9)14-16-11(13(15)18)8-17(14)5-6-19-12/h1,3-4,7-8H,5-6H2,(H2,15,18).
What are the key properties of 10-ethynyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
10-ethynyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide has a molecular weight of 253.26 g/mol, XLogP of 1.02, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-ethynyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide is sourced from PubChem (CID 123427289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).