10-[(3-fluorophenyl)methoxy]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine

C17H14FN3O2 — CID 46837580

IUPAC10-[(3-fluorophenyl)methoxy]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine
SMILESFc1cccc(COc2ccc3c(c2)-c2nncn2CCO3)c1
InChIInChI=1S/C17H14FN3O2/c18-13-3-1-2-12(8-13)10-23-14-4-5-16-15(9-14)17-20-19-11-21(17)6-7-22-16/h1-5,8-9,11H,6-7,10H2
InChIKeyCTPKOLUKEVJDBG-UHFFFAOYSA-N
MW311.32 g/mol
LogP3.06
Rot. Bonds3

About 10-[(3-fluorophenyl)methoxy]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine

10-[(3-fluorophenyl)methoxy]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine (PubChem CID 46837580) has the molecular formula C17H14FN3O2 and a molecular weight of 311.32 g/mol. Its IUPAC name is 10-[(3-fluorophenyl)methoxy]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine.

Molecular Properties

Compound Name10-[(3-fluorophenyl)methoxy]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine
PubChem CID46837580
Molecular FormulaC17H14FN3O2
Molecular Weight311.32 g/mol
Exact Mass311.11
IUPAC Name10-[(3-fluorophenyl)methoxy]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine
SMILESFc1cccc(COc2ccc3c(c2)-c2nncn2CCO3)c1
InChIInChI=1S/C17H14FN3O2/c18-13-3-1-2-12(8-13)10-23-14-4-5-16-15(9-14)17-20-19-11-21(17)6-7-22-16/h1-5,8-9,11H,6-7,10H2
InChIKeyCTPKOLUKEVJDBG-UHFFFAOYSA-N
XLogP3.06
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 10-[(3-fluorophenyl)methoxy]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine?
The IUPAC name of 10-[(3-fluorophenyl)methoxy]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine (CID 46837580) is 10-[(3-fluorophenyl)methoxy]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine.
What is the SMILES notation for 10-[(3-fluorophenyl)methoxy]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine?
The canonical SMILES for 10-[(3-fluorophenyl)methoxy]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine is Fc1cccc(COc2ccc3c(c2)-c2nncn2CCO3)c1.
What is the InChIKey of 10-[(3-fluorophenyl)methoxy]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine?
The InChIKey is CTPKOLUKEVJDBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O2/c18-13-3-1-2-12(8-13)10-23-14-4-5-16-15(9-14)17-20-19-11-21(17)6-7-22-16/h1-5,8-9,11H,6-7,10H2.
What are the key properties of 10-[(3-fluorophenyl)methoxy]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine?
10-[(3-fluorophenyl)methoxy]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine has a molecular weight of 311.32 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(3-fluorophenyl)methoxy]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine is sourced from PubChem (CID 46837580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).