11-methyl-5-[3-(trifluoromethyl)benzoyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one

C20H16F3N3O2 — CID 4105962

IUPAC11-methyl-5-[3-(trifluoromethyl)benzoyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
SMILESCc1cccn2c(=O)c3c(nc12)CCN(C(=O)c1cccc(C(F)(F)F)c1)C3
InChIInChI=1S/C20H16F3N3O2/c1-12-4-3-8-26-17(12)24-16-7-9-25(11-15(16)19(26)28)18(27)13-5-2-6-14(10-13)20(21,22)23/h2-6,8,10H,7,9,11H2,1H3
InChIKeyMQGCZMWHRHZKKH-UHFFFAOYSA-N
MW387.36 g/mol
LogP3.22
Rot. Bonds1

About 11-methyl-5-[3-(trifluoromethyl)benzoyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one

11-methyl-5-[3-(trifluoromethyl)benzoyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one (PubChem CID 4105962) has the molecular formula C20H16F3N3O2 and a molecular weight of 387.36 g/mol. Its IUPAC name is 11-methyl-5-[3-(trifluoromethyl)benzoyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one.

Molecular Properties

Compound Name11-methyl-5-[3-(trifluoromethyl)benzoyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
PubChem CID4105962
Molecular FormulaC20H16F3N3O2
Molecular Weight387.36 g/mol
Exact Mass387.12
IUPAC Name11-methyl-5-[3-(trifluoromethyl)benzoyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
SMILESCc1cccn2c(=O)c3c(nc12)CCN(C(=O)c1cccc(C(F)(F)F)c1)C3
InChIInChI=1S/C20H16F3N3O2/c1-12-4-3-8-26-17(12)24-16-7-9-25(11-15(16)19(26)28)18(27)13-5-2-6-14(10-13)20(21,22)23/h2-6,8,10H,7,9,11H2,1H3
InChIKeyMQGCZMWHRHZKKH-UHFFFAOYSA-N
XLogP3.22
TPSA54.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.36
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 11-methyl-5-[3-(trifluoromethyl)benzoyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The IUPAC name of 11-methyl-5-[3-(trifluoromethyl)benzoyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one (CID 4105962) is 11-methyl-5-[3-(trifluoromethyl)benzoyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one.
What is the SMILES notation for 11-methyl-5-[3-(trifluoromethyl)benzoyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The canonical SMILES for 11-methyl-5-[3-(trifluoromethyl)benzoyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one is Cc1cccn2c(=O)c3c(nc12)CCN(C(=O)c1cccc(C(F)(F)F)c1)C3.
What is the InChIKey of 11-methyl-5-[3-(trifluoromethyl)benzoyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The InChIKey is MQGCZMWHRHZKKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O2/c1-12-4-3-8-26-17(12)24-16-7-9-25(11-15(16)19(26)28)18(27)13-5-2-6-14(10-13)20(21,22)23/h2-6,8,10H,7,9,11H2,1H3.
What are the key properties of 11-methyl-5-[3-(trifluoromethyl)benzoyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
11-methyl-5-[3-(trifluoromethyl)benzoyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one has a molecular weight of 387.36 g/mol, XLogP of 3.22, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-5-[3-(trifluoromethyl)benzoyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one is sourced from PubChem (CID 4105962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).