11-[2-(trifluoromethyl)benzoyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

C17H13F3N4O2 — CID 87052536

IUPAC11-[2-(trifluoromethyl)benzoyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESO=C(c1ccccc1C(F)(F)F)N1CCc2nc3cc[nH]n3c(=O)c2C1
InChIInChI=1S/C17H13F3N4O2/c18-17(19,20)12-4-2-1-3-10(12)15(25)23-8-6-13-11(9-23)16(26)24-14(22-13)5-7-21-24/h1-5,7,21H,6,8-9H2
InChIKeyMPKPGGQHJYMWIE-UHFFFAOYSA-N
MW362.31 g/mol
LogP2.24
Rot. Bonds1

About 11-[2-(trifluoromethyl)benzoyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

11-[2-(trifluoromethyl)benzoyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 87052536) has the molecular formula C17H13F3N4O2 and a molecular weight of 362.31 g/mol. Its IUPAC name is 11-[2-(trifluoromethyl)benzoyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name11-[2-(trifluoromethyl)benzoyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID87052536
Molecular FormulaC17H13F3N4O2
Molecular Weight362.31 g/mol
Exact Mass362.10
IUPAC Name11-[2-(trifluoromethyl)benzoyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESO=C(c1ccccc1C(F)(F)F)N1CCc2nc3cc[nH]n3c(=O)c2C1
InChIInChI=1S/C17H13F3N4O2/c18-17(19,20)12-4-2-1-3-10(12)15(25)23-8-6-13-11(9-23)16(26)24-14(22-13)5-7-21-24/h1-5,7,21H,6,8-9H2
InChIKeyMPKPGGQHJYMWIE-UHFFFAOYSA-N
XLogP2.24
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.31
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 11-[2-(trifluoromethyl)benzoyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

11-[5-(trifluoromethyl)thiophene-2-carbonyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 53183997
[3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 108751147
1-[2-(trifluoromethyl)benzoyl]piperidin-4-one
CID 24701821
11-(2-chlorophenyl)sulfonyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 87052553
11-[4-(trifluoromethyl)phenyl]sulfonyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 87052555
N-(3-ethylphenyl)-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-carboxamide
CID 53184013
11-(1-pyrrolidin-1-ylsulfonylpiperidine-3-carbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 87052644
7-[2-(trifluoromethyl)benzoyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxamide
CID 173153406
N-prop-2-enyl-5-[2-(trifluoromethyl)benzoyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide
CID 42874609
11-[(3S)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 98395558
(4-fluorophenyl)-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]methanone
CID 108544244
12-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 98395470

Frequently Asked Questions

What is the IUPAC name of 11-[2-(trifluoromethyl)benzoyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The IUPAC name of 11-[2-(trifluoromethyl)benzoyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 87052536) is 11-[2-(trifluoromethyl)benzoyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.
What is the SMILES notation for 11-[2-(trifluoromethyl)benzoyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The canonical SMILES for 11-[2-(trifluoromethyl)benzoyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is O=C(c1ccccc1C(F)(F)F)N1CCc2nc3cc[nH]n3c(=O)c2C1.
What is the InChIKey of 11-[2-(trifluoromethyl)benzoyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is MPKPGGQHJYMWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4O2/c18-17(19,20)12-4-2-1-3-10(12)15(25)23-8-6-13-11(9-23)16(26)24-14(22-13)5-7-21-24/h1-5,7,21H,6,8-9H2.
What are the key properties of 11-[2-(trifluoromethyl)benzoyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
11-[2-(trifluoromethyl)benzoyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one has a molecular weight of 362.31 g/mol, XLogP of 2.24, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-(trifluoromethyl)benzoyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 87052536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).