(8R)-6-methyl-8-[2-(trifluoromethyl)phenyl]-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one

C16H12F3N3O2 — CID 135930186

IUPAC(8R)-6-methyl-8-[2-(trifluoromethyl)phenyl]-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one
SMILESCc1[nH]nc2c1[C@@H](c1ccccc1C(F)(F)F)C1=C(COC1=O)N2
InChIInChI=1S/C16H12F3N3O2/c1-7-11-12(8-4-2-3-5-9(8)16(17,18)19)13-10(6-24-15(13)23)20-14(11)22-21-7/h2-5,12H,6H2,1H3,(H2,20,21,22)/t12-/m1/s1
InChIKeyKDQMHOYBOONLKP-GFCCVEGCSA-N
MW335.29 g/mol
LogP3.11
Rot. Bonds1

About (8R)-6-methyl-8-[2-(trifluoromethyl)phenyl]-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one

(8R)-6-methyl-8-[2-(trifluoromethyl)phenyl]-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one (PubChem CID 135930186) has the molecular formula C16H12F3N3O2 and a molecular weight of 335.29 g/mol. Its IUPAC name is (8R)-6-methyl-8-[2-(trifluoromethyl)phenyl]-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one.

Molecular Properties

Compound Name(8R)-6-methyl-8-[2-(trifluoromethyl)phenyl]-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one
PubChem CID135930186
Molecular FormulaC16H12F3N3O2
Molecular Weight335.29 g/mol
Exact Mass335.09
IUPAC Name(8R)-6-methyl-8-[2-(trifluoromethyl)phenyl]-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one
SMILESCc1[nH]nc2c1[C@@H](c1ccccc1C(F)(F)F)C1=C(COC1=O)N2
InChIInChI=1S/C16H12F3N3O2/c1-7-11-12(8-4-2-3-5-9(8)16(17,18)19)13-10(6-24-15(13)23)20-14(11)22-21-7/h2-5,12H,6H2,1H3,(H2,20,21,22)/t12-/m1/s1
InChIKeyKDQMHOYBOONLKP-GFCCVEGCSA-N
XLogP3.11
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.29
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (8R)-6-methyl-8-[2-(trifluoromethyl)phenyl]-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one with MolForge

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Related Compounds

(8R)-8-(2-hydroxyphenyl)-6-methyl-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one
CID 135930087
(4S)-3,7,7-trimethyl-4-[2-(trifluoromethyl)phenyl]-4,6,8,9-tetrahydro-2H-pyrazolo[3,4-b]quinolin-5-one
CID 135984463
(8S)-6-methyl-8-[4-[(8S)-6-methyl-10-oxo-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-8-yl]phenyl]-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one
CID 135930187
(8R)-6-methyl-8-[4-[(8R)-6-methyl-10-oxo-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-8-yl]phenyl]-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one
CID 135930189
(8S)-8-(4-chlorophenyl)-6-methyl-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one
CID 135930131
4-[(8R)-6-methyl-10-oxo-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-8-yl]benzoic acid
CID 135930082
6-methyl-8-(3-methylquinoxalin-2-yl)-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one
CID 135646769
(8S)-6-methyl-8-(4-propan-2-ylphenyl)-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one
CID 135930079
2-methyl-4-[2-(trifluoromethyl)phenyl]-4,7-dihydro-1H-furo[3,4-d]pyrimidin-5-one
CID 70354245
(8S)-8-[4-(diethylamino)phenyl]-6-methyl-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one
CID 135930165
6-methyl-8-(4-phenylmethoxyphenyl)-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one
CID 135646772
(8R)-8-(3-bromo-4-ethoxy-5-methoxyphenyl)-6-methyl-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one
CID 135930180

Frequently Asked Questions

What is the IUPAC name of (8R)-6-methyl-8-[2-(trifluoromethyl)phenyl]-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one?
The IUPAC name of (8R)-6-methyl-8-[2-(trifluoromethyl)phenyl]-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one (CID 135930186) is (8R)-6-methyl-8-[2-(trifluoromethyl)phenyl]-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one.
What is the SMILES notation for (8R)-6-methyl-8-[2-(trifluoromethyl)phenyl]-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one?
The canonical SMILES for (8R)-6-methyl-8-[2-(trifluoromethyl)phenyl]-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one is Cc1[nH]nc2c1[C@@H](c1ccccc1C(F)(F)F)C1=C(COC1=O)N2.
What is the InChIKey of (8R)-6-methyl-8-[2-(trifluoromethyl)phenyl]-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one?
The InChIKey is KDQMHOYBOONLKP-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H12F3N3O2/c1-7-11-12(8-4-2-3-5-9(8)16(17,18)19)13-10(6-24-15(13)23)20-14(11)22-21-7/h2-5,12H,6H2,1H3,(H2,20,21,22)/t12-/m1/s1.
What are the key properties of (8R)-6-methyl-8-[2-(trifluoromethyl)phenyl]-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one?
(8R)-6-methyl-8-[2-(trifluoromethyl)phenyl]-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one has a molecular weight of 335.29 g/mol, XLogP of 3.11, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-6-methyl-8-[2-(trifluoromethyl)phenyl]-11-oxa-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),3,6-trien-10-one is sourced from PubChem (CID 135930186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).