5-[2-(trifluoromethoxy)phenyl]-6-oxa-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one

C15H10F3N3O3 — CID 156702302

IUPAC5-[2-(trifluoromethoxy)phenyl]-6-oxa-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
SMILESO=c1c2nc(-c3ccccc3OC(F)(F)F)oc2nc2n1CCC2
InChIInChI=1S/C15H10F3N3O3/c16-15(17,18)24-9-5-2-1-4-8(9)12-20-11-13(23-12)19-10-6-3-7-21(10)14(11)22/h1-2,4-5H,3,6-7H2
InChIKeyFZGCYFCFQMQZME-UHFFFAOYSA-N
MW337.26 g/mol
LogP2.90
Rot. Bonds2

About 5-[2-(trifluoromethoxy)phenyl]-6-oxa-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one

5-[2-(trifluoromethoxy)phenyl]-6-oxa-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one (PubChem CID 156702302) has the molecular formula C15H10F3N3O3 and a molecular weight of 337.26 g/mol. Its IUPAC name is 5-[2-(trifluoromethoxy)phenyl]-6-oxa-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one.

Molecular Properties

Compound Name5-[2-(trifluoromethoxy)phenyl]-6-oxa-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
PubChem CID156702302
Molecular FormulaC15H10F3N3O3
Molecular Weight337.26 g/mol
Exact Mass337.07
IUPAC Name5-[2-(trifluoromethoxy)phenyl]-6-oxa-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
SMILESO=c1c2nc(-c3ccccc3OC(F)(F)F)oc2nc2n1CCC2
InChIInChI=1S/C15H10F3N3O3/c16-15(17,18)24-9-5-2-1-4-8(9)12-20-11-13(23-12)19-10-6-3-7-21(10)14(11)22/h1-2,4-5H,3,6-7H2
InChIKeyFZGCYFCFQMQZME-UHFFFAOYSA-N
XLogP2.90
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.26
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[2-(trifluoromethoxy)phenyl]-6-oxa-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one with MolForge

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Related Compounds

5-(4-tert-butylphenyl)-6-oxa-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 156702236
5-naphthalen-2-yl-6-oxa-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one
CID 156767059
ethane;2-[2-(trifluoromethoxy)phenyl]-1,3-benzoxazole
CID 142140650
5-(1,1-difluoropropyl)-2-[2-(trifluoromethoxy)phenyl]-1,3-oxazole-4-carboxylic acid
CID 70870821
1-(trifluoromethoxy)-2-[2-(trifluoromethoxy)phenyl]benzene
CID 18785200
3-[(2S)-pyrrolidin-2-yl]-5-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
CID 138691157
6-[2-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-naphthalen-1-one
CID 169410326
4-methyl-5-oxo-6-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazine-2-carboxylic acid
CID 11696778
1-[2-[2-(trifluoromethoxy)phenyl]-3-pyridinyl]piperidin-2-one
CID 167961634
4-bromo-2,4-dimethyl-5-[2-(trifluoromethoxy)phenyl]pyrazol-3-one
CID 118538402
6-fluoro-5-[2-(trifluoromethoxy)phenyl]pyridine-2-carboxylic acid
CID 133089211
8-[2-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-chromene
CID 70322575

Frequently Asked Questions

What is the IUPAC name of 5-[2-(trifluoromethoxy)phenyl]-6-oxa-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
The IUPAC name of 5-[2-(trifluoromethoxy)phenyl]-6-oxa-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one (CID 156702302) is 5-[2-(trifluoromethoxy)phenyl]-6-oxa-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one.
What is the SMILES notation for 5-[2-(trifluoromethoxy)phenyl]-6-oxa-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
The canonical SMILES for 5-[2-(trifluoromethoxy)phenyl]-6-oxa-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one is O=c1c2nc(-c3ccccc3OC(F)(F)F)oc2nc2n1CCC2.
What is the InChIKey of 5-[2-(trifluoromethoxy)phenyl]-6-oxa-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
The InChIKey is FZGCYFCFQMQZME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3N3O3/c16-15(17,18)24-9-5-2-1-4-8(9)12-20-11-13(23-12)19-10-6-3-7-21(10)14(11)22/h1-2,4-5H,3,6-7H2.
What are the key properties of 5-[2-(trifluoromethoxy)phenyl]-6-oxa-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
5-[2-(trifluoromethoxy)phenyl]-6-oxa-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one has a molecular weight of 337.26 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(trifluoromethoxy)phenyl]-6-oxa-1,4,8-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one is sourced from PubChem (CID 156702302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).