(9R)-4-[(2,4-difluorophenyl)methoxy]-12-oxa-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one

C16H15F2N3O3 — CID 118686009

IUPAC(9R)-4-[(2,4-difluorophenyl)methoxy]-12-oxa-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one
SMILESO=c1nc(OCc2ccc(F)cc2F)cc2n1C[C@H]1CCOCN21
InChIInChI=1S/C16H15F2N3O3/c17-11-2-1-10(13(18)5-11)8-24-14-6-15-20(16(22)19-14)7-12-3-4-23-9-21(12)15/h1-2,5-6,12H,3-4,7-9H2/t12-/m1/s1
InChIKeyCJJMEKKUVCSXHF-GFCCVEGCSA-N
MW335.31 g/mol
LogP1.67
Rot. Bonds3

About (9R)-4-[(2,4-difluorophenyl)methoxy]-12-oxa-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one

(9R)-4-[(2,4-difluorophenyl)methoxy]-12-oxa-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one (PubChem CID 118686009) has the molecular formula C16H15F2N3O3 and a molecular weight of 335.31 g/mol. Its IUPAC name is (9R)-4-[(2,4-difluorophenyl)methoxy]-12-oxa-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(9R)-4-[(2,4-difluorophenyl)methoxy]-12-oxa-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one
PubChem CID118686009
Molecular FormulaC16H15F2N3O3
Molecular Weight335.31 g/mol
Exact Mass335.11
IUPAC Name(9R)-4-[(2,4-difluorophenyl)methoxy]-12-oxa-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one
SMILESO=c1nc(OCc2ccc(F)cc2F)cc2n1C[C@H]1CCOCN21
InChIInChI=1S/C16H15F2N3O3/c17-11-2-1-10(13(18)5-11)8-24-14-6-15-20(16(22)19-14)7-12-3-4-23-9-21(12)15/h1-2,5-6,12H,3-4,7-9H2/t12-/m1/s1
InChIKeyCJJMEKKUVCSXHF-GFCCVEGCSA-N
XLogP1.67
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.31
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (9R)-4-[(2,4-difluorophenyl)methoxy]-12-oxa-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

(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
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
(9R)-4-[(3,5-difluorophenyl)methoxy]-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one
CID 118686240
(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
(6R)-11-[[3,5-difluoro-4-[(6-methyl-3-pyridinyl)oxy]phenyl]methoxy]-4-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one
CID 118686001
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
4-[(4-fluorophenyl)methoxy]-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one;2,2,2-trifluoroacetic acid
CID 130226992
4-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one
CID 130226951
11-[[3,5-difluoro-4-[1-(trifluoromethyl)pyrazol-4-yl]oxyphenyl]methoxy]-4-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one
CID 118685977
3-cyclopropyl-6-[(2,4-difluorophenyl)methoxy]-2-methylsulfonylpyrimidin-4-one
CID 69352427
(6R)-11-[[3,5-difluoro-4-(1-propylpyrazol-4-yl)oxyphenyl]methoxy]-4-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one
CID 130227750
11-[(6-fluorospiro[2,3-dihydro-1,5-benzodioxepine-4,1'-cyclopropane]-8-yl)methoxy]-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one
CID 130227745

Frequently Asked Questions

What is the IUPAC name of (9R)-4-[(2,4-difluorophenyl)methoxy]-12-oxa-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (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) is (9R)-4-[(2,4-difluorophenyl)methoxy]-12-oxa-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (9R)-4-[(2,4-difluorophenyl)methoxy]-12-oxa-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (9R)-4-[(2,4-difluorophenyl)methoxy]-12-oxa-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one is O=c1nc(OCc2ccc(F)cc2F)cc2n1C[C@H]1CCOCN21.
What is the InChIKey of (9R)-4-[(2,4-difluorophenyl)methoxy]-12-oxa-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one?
The InChIKey is CJJMEKKUVCSXHF-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H15F2N3O3/c17-11-2-1-10(13(18)5-11)8-24-14-6-15-20(16(22)19-14)7-12-3-4-23-9-21(12)15/h1-2,5-6,12H,3-4,7-9H2/t12-/m1/s1.
What are the key properties of (9R)-4-[(2,4-difluorophenyl)methoxy]-12-oxa-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one?
(9R)-4-[(2,4-difluorophenyl)methoxy]-12-oxa-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one has a molecular weight of 335.31 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-4-[(2,4-difluorophenyl)methoxy]-12-oxa-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 118686009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).