(11R)-6-(trifluoromethyl)-9-oxa-1,4,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylic acid

C13H14F3N3O3 — CID 170428563

IUPAC(11R)-6-(trifluoromethyl)-9-oxa-1,4,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylic acid
SMILESO=C(O)N1CCN2Cc3ncc(C(F)(F)F)cc3OC[C@H]2C1
InChIInChI=1S/C13H14F3N3O3/c14-13(15,16)8-3-11-10(17-4-8)6-18-1-2-19(12(20)21)5-9(18)7-22-11/h3-4,9H,1-2,5-7H2,(H,20,21)/t9-/m1/s1
InChIKeyDKTHCVSZFNQRJJ-SECBINFHSA-N
MW317.27 g/mol
LogP1.66
Rot. Bonds

About (11R)-6-(trifluoromethyl)-9-oxa-1,4,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylic acid

(11R)-6-(trifluoromethyl)-9-oxa-1,4,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylic acid (PubChem CID 170428563) has the molecular formula C13H14F3N3O3 and a molecular weight of 317.27 g/mol. Its IUPAC name is (11R)-6-(trifluoromethyl)-9-oxa-1,4,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylic acid.

Molecular Properties

Compound Name(11R)-6-(trifluoromethyl)-9-oxa-1,4,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylic acid
PubChem CID170428563
Molecular FormulaC13H14F3N3O3
Molecular Weight317.27 g/mol
Exact Mass317.10
IUPAC Name(11R)-6-(trifluoromethyl)-9-oxa-1,4,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylic acid
SMILESO=C(O)N1CCN2Cc3ncc(C(F)(F)F)cc3OC[C@H]2C1
InChIInChI=1S/C13H14F3N3O3/c14-13(15,16)8-3-11-10(17-4-8)6-18-1-2-19(12(20)21)5-9(18)7-22-11/h3-4,9H,1-2,5-7H2,(H,20,21)/t9-/m1/s1
InChIKeyDKTHCVSZFNQRJJ-SECBINFHSA-N
XLogP1.66
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.27
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (11R)-6-(trifluoromethyl)-9-oxa-1,4,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylic acid with MolForge

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Related Compounds

1-[(10R)-5-(trifluoromethyl)-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-12-yl]prop-2-en-1-one
CID 166082594
3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylic acid
CID 174750188
tert-butyl (11S)-2-oxo-6-(trifluoromethyl)-9-oxa-1,4,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate
CID 171587842
(3S)-3-[2-oxo-6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-3-yl]pyrrolidine-1-carboxylic acid
CID 146451001
(3R)-4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3-(sulfanylmethyl)piperazine-1-carboxylic acid
CID 175475658
4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid
CID 171778967
(3S)-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid
CID 175531054
5-(trifluoromethyl)-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene
CID 71176447
(3S)-3-ethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid
CID 174238663
1-[9-methyl-5-(trifluoromethyl)-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]prop-2-en-1-one
CID 167172894
CID 59700291
CID 59700291
(4aR)-8-bromo-7-chloro-9-prop-1-ynyl-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylic acid
CID 175178990

Frequently Asked Questions

What is the IUPAC name of (11R)-6-(trifluoromethyl)-9-oxa-1,4,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylic acid?
The IUPAC name of (11R)-6-(trifluoromethyl)-9-oxa-1,4,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylic acid (CID 170428563) is (11R)-6-(trifluoromethyl)-9-oxa-1,4,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylic acid.
What is the SMILES notation for (11R)-6-(trifluoromethyl)-9-oxa-1,4,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylic acid?
The canonical SMILES for (11R)-6-(trifluoromethyl)-9-oxa-1,4,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylic acid is O=C(O)N1CCN2Cc3ncc(C(F)(F)F)cc3OC[C@H]2C1.
What is the InChIKey of (11R)-6-(trifluoromethyl)-9-oxa-1,4,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylic acid?
The InChIKey is DKTHCVSZFNQRJJ-SECBINFHSA-N. The full InChI is InChI=1S/C13H14F3N3O3/c14-13(15,16)8-3-11-10(17-4-8)6-18-1-2-19(12(20)21)5-9(18)7-22-11/h3-4,9H,1-2,5-7H2,(H,20,21)/t9-/m1/s1.
What are the key properties of (11R)-6-(trifluoromethyl)-9-oxa-1,4,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylic acid?
(11R)-6-(trifluoromethyl)-9-oxa-1,4,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylic acid has a molecular weight of 317.27 g/mol, XLogP of 1.66, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-6-(trifluoromethyl)-9-oxa-1,4,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylic acid is sourced from PubChem (CID 170428563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).