5-(9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-2-yl)-1-propan-2-yl-1,2,4-triazol-3-amine

C16H17FN6O — CID 58204329

IUPAC5-(9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-2-yl)-1-propan-2-yl-1,2,4-triazol-3-amine
SMILESCC(C)n1nc(N)nc1-c1cn2c(n1)-c1ccc(F)cc1OCC2
InChIInChI=1S/C16H17FN6O/c1-9(2)23-15(20-16(18)21-23)12-8-22-5-6-24-13-7-10(17)3-4-11(13)14(22)19-12/h3-4,7-9H,5-6H2,1-2H3,(H2,18,21)
InChIKeyXNDCEZHQCNPZJP-UHFFFAOYSA-N
MW328.35 g/mol
LogP2.50
Rot. Bonds2

About 5-(9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-2-yl)-1-propan-2-yl-1,2,4-triazol-3-amine

5-(9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-2-yl)-1-propan-2-yl-1,2,4-triazol-3-amine (PubChem CID 58204329) has the molecular formula C16H17FN6O and a molecular weight of 328.35 g/mol. Its IUPAC name is 5-(9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-2-yl)-1-propan-2-yl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-(9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-2-yl)-1-propan-2-yl-1,2,4-triazol-3-amine
PubChem CID58204329
Molecular FormulaC16H17FN6O
Molecular Weight328.35 g/mol
Exact Mass328.14
IUPAC Name5-(9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-2-yl)-1-propan-2-yl-1,2,4-triazol-3-amine
SMILESCC(C)n1nc(N)nc1-c1cn2c(n1)-c1ccc(F)cc1OCC2
InChIInChI=1S/C16H17FN6O/c1-9(2)23-15(20-16(18)21-23)12-8-22-5-6-24-13-7-10(17)3-4-11(13)14(22)19-12/h3-4,7-9H,5-6H2,1-2H3,(H2,18,21)
InChIKeyXNDCEZHQCNPZJP-UHFFFAOYSA-N
XLogP2.50
TPSA83.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-2-yl)-1-propan-2-yl-1,2,4-triazol-3-amine?
The IUPAC name of 5-(9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-2-yl)-1-propan-2-yl-1,2,4-triazol-3-amine (CID 58204329) is 5-(9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-2-yl)-1-propan-2-yl-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-(9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-2-yl)-1-propan-2-yl-1,2,4-triazol-3-amine?
The canonical SMILES for 5-(9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-2-yl)-1-propan-2-yl-1,2,4-triazol-3-amine is CC(C)n1nc(N)nc1-c1cn2c(n1)-c1ccc(F)cc1OCC2.
What is the InChIKey of 5-(9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-2-yl)-1-propan-2-yl-1,2,4-triazol-3-amine?
The InChIKey is XNDCEZHQCNPZJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN6O/c1-9(2)23-15(20-16(18)21-23)12-8-22-5-6-24-13-7-10(17)3-4-11(13)14(22)19-12/h3-4,7-9H,5-6H2,1-2H3,(H2,18,21).
What are the key properties of 5-(9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-2-yl)-1-propan-2-yl-1,2,4-triazol-3-amine?
5-(9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-2-yl)-1-propan-2-yl-1,2,4-triazol-3-amine has a molecular weight of 328.35 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-2-yl)-1-propan-2-yl-1,2,4-triazol-3-amine is sourced from PubChem (CID 58204329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).