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

C17H18FN5O — CID 58204458

IUPAC9-fluoro-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine
SMILESCc1nc(-c2cn3c(n2)-c2ccc(F)cc2OCC3)n(C(C)C)n1
InChIInChI=1S/C17H18FN5O/c1-10(2)23-17(19-11(3)21-23)14-9-22-6-7-24-15-8-12(18)4-5-13(15)16(22)20-14/h4-5,8-10H,6-7H2,1-3H3
InChIKeyZKSIWEDWIIWGFW-UHFFFAOYSA-N
MW327.36 g/mol
LogP3.23
Rot. Bonds2

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

9-fluoro-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine (PubChem CID 58204458) has the molecular formula C17H18FN5O and a molecular weight of 327.36 g/mol. Its IUPAC name is 9-fluoro-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine.

Molecular Properties

Compound Name9-fluoro-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine
PubChem CID58204458
Molecular FormulaC17H18FN5O
Molecular Weight327.36 g/mol
Exact Mass327.15
IUPAC Name9-fluoro-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine
SMILESCc1nc(-c2cn3c(n2)-c2ccc(F)cc2OCC3)n(C(C)C)n1
InChIInChI=1S/C17H18FN5O/c1-10(2)23-17(19-11(3)21-23)14-9-22-6-7-24-15-8-12(18)4-5-13(15)16(22)20-14/h4-5,8-10H,6-7H2,1-3H3
InChIKeyZKSIWEDWIIWGFW-UHFFFAOYSA-N
XLogP3.23
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-fluoro-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine?
The IUPAC name of 9-fluoro-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine (CID 58204458) is 9-fluoro-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine.
What is the SMILES notation for 9-fluoro-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine?
The canonical SMILES for 9-fluoro-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine is Cc1nc(-c2cn3c(n2)-c2ccc(F)cc2OCC3)n(C(C)C)n1.
What is the InChIKey of 9-fluoro-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine?
The InChIKey is ZKSIWEDWIIWGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN5O/c1-10(2)23-17(19-11(3)21-23)14-9-22-6-7-24-15-8-12(18)4-5-13(15)16(22)20-14/h4-5,8-10H,6-7H2,1-3H3.
What are the key properties of 9-fluoro-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine?
9-fluoro-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine has a molecular weight of 327.36 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine is sourced from PubChem (CID 58204458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).