7-fluoro-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1,4-benzoxazine

C18H17FN4O — CID 99564546

IUPAC7-fluoro-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1,4-benzoxazine
SMILESCn1c(CN2CCOc3cc(F)ccc32)nnc1-c1ccccc1
InChIInChI=1S/C18H17FN4O/c1-22-17(20-21-18(22)13-5-3-2-4-6-13)12-23-9-10-24-16-11-14(19)7-8-15(16)23/h2-8,11H,9-10,12H2,1H3
InChIKeyMSOHELPBOHXUHW-UHFFFAOYSA-N
MW324.36 g/mol
LogP3.02
Rot. Bonds3

About 7-fluoro-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1,4-benzoxazine

7-fluoro-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1,4-benzoxazine (PubChem CID 99564546) has the molecular formula C18H17FN4O and a molecular weight of 324.36 g/mol. Its IUPAC name is 7-fluoro-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name7-fluoro-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1,4-benzoxazine
PubChem CID99564546
Molecular FormulaC18H17FN4O
Molecular Weight324.36 g/mol
Exact Mass324.14
IUPAC Name7-fluoro-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1,4-benzoxazine
SMILESCn1c(CN2CCOc3cc(F)ccc32)nnc1-c1ccccc1
InChIInChI=1S/C18H17FN4O/c1-22-17(20-21-18(22)13-5-3-2-4-6-13)12-23-9-10-24-16-11-14(19)7-8-15(16)23/h2-8,11H,9-10,12H2,1H3
InChIKeyMSOHELPBOHXUHW-UHFFFAOYSA-N
XLogP3.02
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-fluoro-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1,4-benzoxazine with MolForge

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Related Compounds

1-(2-Methoxyphenyl)-4-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]piperazine
CID 137646281
4H-1,2,4-Triazole, 3-[1,1'-biphenyl]-4-yl-4-(2-methoxyphenyl)-5-methyl-
CID 5034737
4-[3-[6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]prop-2-ynyl]-1,4-benzoxazin-3-one
CID 14851845
3-[2-(2-Fluoroethoxy)phenyl]-9-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3,9-diazaspiro[5.5]undecane
CID 142573384
3-(2-Ethoxyphenyl)-9-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3,9-diazaspiro[5.5]undecane
CID 142573395
3-(2-Methoxyphenyl)-9-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3,9-diazaspiro[5.5]undec-4-ene
CID 142573431
3-(2-Methoxyphenyl)-9-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3,9-diazaspiro[5.5]undecane
CID 142573449
1-[1-(1-Benzyl-1H-tetrazol-5-yl)-butyl]-4-(2-methoxy-phenyl)-piperazine
CID 6603051
1-(2-Methoxy-phenyl)-4-[(1-phenethyl-1H-tetrazol-5-yl)-phenyl-methyl]-piperazine
CID 9549369
1-{7-[2-(3-Biphenyl-4-yl-5-methyl-[1,2,4]triazol-4-yl)-phenoxy]-heptyl}-4-methyl-piperazine
CID 10142915
1-{6-[2-(3-Biphenyl-4-yl-5-methyl-[1,2,4]triazol-4-yl)-phenoxy]-hexyl}-4-methyl-piperazine
CID 10164478
1-{8-[2-(3-Biphenyl-4-yl-5-methyl-[1,2,4]triazol-4-yl)-phenoxy]-octyl}-4-methyl-piperazine
CID 10165683

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 7-fluoro-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1,4-benzoxazine (CID 99564546) is 7-fluoro-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 7-fluoro-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 7-fluoro-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1,4-benzoxazine is Cn1c(CN2CCOc3cc(F)ccc32)nnc1-c1ccccc1.
What is the InChIKey of 7-fluoro-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1,4-benzoxazine?
The InChIKey is MSOHELPBOHXUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O/c1-22-17(20-21-18(22)13-5-3-2-4-6-13)12-23-9-10-24-16-11-14(19)7-8-15(16)23/h2-8,11H,9-10,12H2,1H3.
What are the key properties of 7-fluoro-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1,4-benzoxazine?
7-fluoro-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1,4-benzoxazine has a molecular weight of 324.36 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 99564546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).