7-methyl-11-propan-2-yl-5-(trifluoromethyl)-3-oxa-1,7,11-triazatricyclo[7.4.0.02,6]trideca-2(6),4-dien-8-one

C14H18F3N3O2 — CID 167173288

IUPAC7-methyl-11-propan-2-yl-5-(trifluoromethyl)-3-oxa-1,7,11-triazatricyclo[7.4.0.02,6]trideca-2(6),4-dien-8-one
SMILESCC(C)N1CCN2c3occ(C(F)(F)F)c3N(C)C(=O)C2C1
InChIInChI=1S/C14H18F3N3O2/c1-8(2)19-4-5-20-10(6-19)12(21)18(3)11-9(14(15,16)17)7-22-13(11)20/h7-8,10H,4-6H2,1-3H3
InChIKeyIOJXLXFVSHPYKD-UHFFFAOYSA-N
MW317.31 g/mol
LogP2.17
Rot. Bonds1

About 7-methyl-11-propan-2-yl-5-(trifluoromethyl)-3-oxa-1,7,11-triazatricyclo[7.4.0.02,6]trideca-2(6),4-dien-8-one

7-methyl-11-propan-2-yl-5-(trifluoromethyl)-3-oxa-1,7,11-triazatricyclo[7.4.0.02,6]trideca-2(6),4-dien-8-one (PubChem CID 167173288) has the molecular formula C14H18F3N3O2 and a molecular weight of 317.31 g/mol. Its IUPAC name is 7-methyl-11-propan-2-yl-5-(trifluoromethyl)-3-oxa-1,7,11-triazatricyclo[7.4.0.02,6]trideca-2(6),4-dien-8-one.

Molecular Properties

Compound Name7-methyl-11-propan-2-yl-5-(trifluoromethyl)-3-oxa-1,7,11-triazatricyclo[7.4.0.02,6]trideca-2(6),4-dien-8-one
PubChem CID167173288
Molecular FormulaC14H18F3N3O2
Molecular Weight317.31 g/mol
Exact Mass317.14
IUPAC Name7-methyl-11-propan-2-yl-5-(trifluoromethyl)-3-oxa-1,7,11-triazatricyclo[7.4.0.02,6]trideca-2(6),4-dien-8-one
SMILESCC(C)N1CCN2c3occ(C(F)(F)F)c3N(C)C(=O)C2C1
InChIInChI=1S/C14H18F3N3O2/c1-8(2)19-4-5-20-10(6-19)12(21)18(3)11-9(14(15,16)17)7-22-13(11)20/h7-8,10H,4-6H2,1-3H3
InChIKeyIOJXLXFVSHPYKD-UHFFFAOYSA-N
XLogP2.17
TPSA39.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 7-methyl-11-propan-2-yl-5-(trifluoromethyl)-3-oxa-1,7,11-triazatricyclo[7.4.0.02,6]trideca-2(6),4-dien-8-one with MolForge

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Related Compounds

7-Methyl-11-prop-1-en-2-yl-5-(trifluoromethyl)-3-oxa-1,7,11-triazatricyclo[7.4.0.02,6]trideca-2(6),4-dien-8-one
CID 167173874
5-Amino-1-methyl-2-(trifluoromethyl)-2,4-dihydrofuro[3,4-b]pyrazin-3-one
CID 82375669
(9S)-11-propan-2-yl-3-oxa-1,7,11-triazatricyclo[7.4.0.02,6]trideca-2(6),4-dien-8-one
CID 172185595
(9R)-11-propan-2-yl-3-oxa-1,7,11-triazatricyclo[7.4.0.02,6]trideca-2(6),4-dien-8-one
CID 172185627
11-Propan-2-yl-3-oxa-1,7,11-triazatricyclo[7.4.0.02,6]trideca-2(6),4-dien-8-one
CID 172185747
7-amino-1',4-dimethylspiro[1H-furo[3,4-b]pyrazine-3,4'-piperidine]-2-one
CID 82375664
11-Methyl-5-oxa-1,7,11-triazatricyclo[7.4.0.02,6]trideca-2(6),3-diene
CID 112488683
11-Methyl-3-oxa-1,7,11-triazatricyclo[7.4.0.02,6]trideca-2(6),4-diene
CID 112488684
3,11-Dioxa-1,7-diazatricyclo[7.4.0.02,6]trideca-2(6),4-diene
CID 112489334

Frequently Asked Questions

What is the IUPAC name of 7-methyl-11-propan-2-yl-5-(trifluoromethyl)-3-oxa-1,7,11-triazatricyclo[7.4.0.02,6]trideca-2(6),4-dien-8-one?
The IUPAC name of 7-methyl-11-propan-2-yl-5-(trifluoromethyl)-3-oxa-1,7,11-triazatricyclo[7.4.0.02,6]trideca-2(6),4-dien-8-one (CID 167173288) is 7-methyl-11-propan-2-yl-5-(trifluoromethyl)-3-oxa-1,7,11-triazatricyclo[7.4.0.02,6]trideca-2(6),4-dien-8-one.
What is the SMILES notation for 7-methyl-11-propan-2-yl-5-(trifluoromethyl)-3-oxa-1,7,11-triazatricyclo[7.4.0.02,6]trideca-2(6),4-dien-8-one?
The canonical SMILES for 7-methyl-11-propan-2-yl-5-(trifluoromethyl)-3-oxa-1,7,11-triazatricyclo[7.4.0.02,6]trideca-2(6),4-dien-8-one is CC(C)N1CCN2c3occ(C(F)(F)F)c3N(C)C(=O)C2C1.
What is the InChIKey of 7-methyl-11-propan-2-yl-5-(trifluoromethyl)-3-oxa-1,7,11-triazatricyclo[7.4.0.02,6]trideca-2(6),4-dien-8-one?
The InChIKey is IOJXLXFVSHPYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O2/c1-8(2)19-4-5-20-10(6-19)12(21)18(3)11-9(14(15,16)17)7-22-13(11)20/h7-8,10H,4-6H2,1-3H3.
What are the key properties of 7-methyl-11-propan-2-yl-5-(trifluoromethyl)-3-oxa-1,7,11-triazatricyclo[7.4.0.02,6]trideca-2(6),4-dien-8-one?
7-methyl-11-propan-2-yl-5-(trifluoromethyl)-3-oxa-1,7,11-triazatricyclo[7.4.0.02,6]trideca-2(6),4-dien-8-one has a molecular weight of 317.31 g/mol, XLogP of 2.17, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-11-propan-2-yl-5-(trifluoromethyl)-3-oxa-1,7,11-triazatricyclo[7.4.0.02,6]trideca-2(6),4-dien-8-one is sourced from PubChem (CID 167173288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).