11-[(2,3-difluorophenyl)methoxy]-5-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one

C15H13F2N3O3 — CID 118686016

IUPAC11-[(2,3-difluorophenyl)methoxy]-5-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one
SMILESO=c1nc(OCc2cccc(F)c2F)cc2n1CC1OCCN21
InChIInChI=1S/C15H13F2N3O3/c16-10-3-1-2-9(14(10)17)8-23-11-6-12-19-4-5-22-13(19)7-20(12)15(21)18-11/h1-3,6,13H,4-5,7-8H2
InChIKeyKXPZFZZEOMMQLN-UHFFFAOYSA-N
MW321.28 g/mol
LogP1.28
Rot. Bonds3

About 11-[(2,3-difluorophenyl)methoxy]-5-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one

11-[(2,3-difluorophenyl)methoxy]-5-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one (PubChem CID 118686016) has the molecular formula C15H13F2N3O3 and a molecular weight of 321.28 g/mol. Its IUPAC name is 11-[(2,3-difluorophenyl)methoxy]-5-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one.

Molecular Properties

Compound Name11-[(2,3-difluorophenyl)methoxy]-5-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one
PubChem CID118686016
Molecular FormulaC15H13F2N3O3
Molecular Weight321.28 g/mol
Exact Mass321.09
IUPAC Name11-[(2,3-difluorophenyl)methoxy]-5-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one
SMILESO=c1nc(OCc2cccc(F)c2F)cc2n1CC1OCCN21
InChIInChI=1S/C15H13F2N3O3/c16-10-3-1-2-9(14(10)17)8-23-11-6-12-19-4-5-22-13(19)7-20(12)15(21)18-11/h1-3,6,13H,4-5,7-8H2
InChIKeyKXPZFZZEOMMQLN-UHFFFAOYSA-N
XLogP1.28
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.28
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(10S)-4-[(2,3-difluorophenyl)methoxy]-12-oxa-1,5,7-triazatricyclo[8.4.0.02,7]tetradeca-2,4-dien-6-one
CID 170365970
8-[(2,3-difluorophenyl)methoxy]-1-methyl-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-6-one
CID 71236599
11-[[3,5-difluoro-4-(1-methylpyrazol-4-yl)oxyphenyl]methoxy]-5-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one
CID 161238439
4-[(2,4,5-trifluorophenyl)methoxy]-11-oxa-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one
CID 130226730
7-[(2,3-difluorophenyl)methoxy]-1-methylspiro[3H-imidazo[1,2-c]pyrimidine-2,1'-cyclobutane]-5-one
CID 138705585
7-[(2,3-difluorophenyl)methoxy]-1-methylspiro[3H-imidazo[1,2-c]pyrimidine-2,1'-cyclopentane]-5-one
CID 138705590
(9R)-4-[(2,4-difluorophenyl)methoxy]-12-oxa-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one
CID 118686009
(6R)-11-[(3-fluorophenyl)methoxy]-4-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one
CID 130226969
(6S)-11-[(2,3-difluorophenyl)methylamino]-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one
CID 118686313
(9R)-4-[(3-fluoro-5-methylphenyl)methoxy]-10-oxa-1,5,7-triazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 170038705
(9R)-4-[(3,5-difluorophenyl)methoxy]-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one
CID 118686240
4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one
CID 130226951

Frequently Asked Questions

What is the IUPAC name of 11-[(2,3-difluorophenyl)methoxy]-5-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one?
The IUPAC name of 11-[(2,3-difluorophenyl)methoxy]-5-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one (CID 118686016) is 11-[(2,3-difluorophenyl)methoxy]-5-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one.
What is the SMILES notation for 11-[(2,3-difluorophenyl)methoxy]-5-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one?
The canonical SMILES for 11-[(2,3-difluorophenyl)methoxy]-5-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one is O=c1nc(OCc2cccc(F)c2F)cc2n1CC1OCCN21.
What is the InChIKey of 11-[(2,3-difluorophenyl)methoxy]-5-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one?
The InChIKey is KXPZFZZEOMMQLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2N3O3/c16-10-3-1-2-9(14(10)17)8-23-11-6-12-19-4-5-22-13(19)7-20(12)15(21)18-11/h1-3,6,13H,4-5,7-8H2.
What are the key properties of 11-[(2,3-difluorophenyl)methoxy]-5-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one?
11-[(2,3-difluorophenyl)methoxy]-5-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one has a molecular weight of 321.28 g/mol, XLogP of 1.28, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(2,3-difluorophenyl)methoxy]-5-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one is sourced from PubChem (CID 118686016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).