12-methyl-6-(oxan-4-yl)-10-(4,4,4-trifluorobutyl)-1,5,7,8,10-pentazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one

C18H24F3N5O2 — CID 118973347

IUPAC12-methyl-6-(oxan-4-yl)-10-(4,4,4-trifluorobutyl)-1,5,7,8,10-pentazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one
SMILESCC1CN(CCCC(F)(F)F)c2nn3c(C4CCOCC4)ncc3c(=O)n2C1
InChIInChI=1S/C18H24F3N5O2/c1-12-10-24(6-2-5-18(19,20)21)17-23-26-14(16(27)25(17)11-12)9-22-15(26)13-3-7-28-8-4-13/h9,12-13H,2-8,10-11H2,1H3
InChIKeyADVHGYATYSAJRT-UHFFFAOYSA-N
MW399.42 g/mol
LogP2.58
Rot. Bonds4

About 12-methyl-6-(oxan-4-yl)-10-(4,4,4-trifluorobutyl)-1,5,7,8,10-pentazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one

12-methyl-6-(oxan-4-yl)-10-(4,4,4-trifluorobutyl)-1,5,7,8,10-pentazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one (PubChem CID 118973347) has the molecular formula C18H24F3N5O2 and a molecular weight of 399.42 g/mol. Its IUPAC name is 12-methyl-6-(oxan-4-yl)-10-(4,4,4-trifluorobutyl)-1,5,7,8,10-pentazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one.

Molecular Properties

Compound Name12-methyl-6-(oxan-4-yl)-10-(4,4,4-trifluorobutyl)-1,5,7,8,10-pentazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one
PubChem CID118973347
Molecular FormulaC18H24F3N5O2
Molecular Weight399.42 g/mol
Exact Mass399.19
IUPAC Name12-methyl-6-(oxan-4-yl)-10-(4,4,4-trifluorobutyl)-1,5,7,8,10-pentazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one
SMILESCC1CN(CCCC(F)(F)F)c2nn3c(C4CCOCC4)ncc3c(=O)n2C1
InChIInChI=1S/C18H24F3N5O2/c1-12-10-24(6-2-5-18(19,20)21)17-23-26-14(16(27)25(17)11-12)9-22-15(26)13-3-7-28-8-4-13/h9,12-13H,2-8,10-11H2,1H3
InChIKeyADVHGYATYSAJRT-UHFFFAOYSA-N
XLogP2.58
TPSA64.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 12-methyl-6-(oxan-4-yl)-10-(4,4,4-trifluorobutyl)-1,5,7,8,10-pentazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-methyl-6-(oxan-4-yl)-10-(4,4,4-trifluorobutyl)-1,5,7,8,10-pentazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one?
The IUPAC name of 12-methyl-6-(oxan-4-yl)-10-(4,4,4-trifluorobutyl)-1,5,7,8,10-pentazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one (CID 118973347) is 12-methyl-6-(oxan-4-yl)-10-(4,4,4-trifluorobutyl)-1,5,7,8,10-pentazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one.
What is the SMILES notation for 12-methyl-6-(oxan-4-yl)-10-(4,4,4-trifluorobutyl)-1,5,7,8,10-pentazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one?
The canonical SMILES for 12-methyl-6-(oxan-4-yl)-10-(4,4,4-trifluorobutyl)-1,5,7,8,10-pentazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one is CC1CN(CCCC(F)(F)F)c2nn3c(C4CCOCC4)ncc3c(=O)n2C1.
What is the InChIKey of 12-methyl-6-(oxan-4-yl)-10-(4,4,4-trifluorobutyl)-1,5,7,8,10-pentazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one?
The InChIKey is ADVHGYATYSAJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N5O2/c1-12-10-24(6-2-5-18(19,20)21)17-23-26-14(16(27)25(17)11-12)9-22-15(26)13-3-7-28-8-4-13/h9,12-13H,2-8,10-11H2,1H3.
What are the key properties of 12-methyl-6-(oxan-4-yl)-10-(4,4,4-trifluorobutyl)-1,5,7,8,10-pentazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one?
12-methyl-6-(oxan-4-yl)-10-(4,4,4-trifluorobutyl)-1,5,7,8,10-pentazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one has a molecular weight of 399.42 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methyl-6-(oxan-4-yl)-10-(4,4,4-trifluorobutyl)-1,5,7,8,10-pentazatricyclo[7.4.0.03,7]trideca-3,5,8-trien-2-one is sourced from PubChem (CID 118973347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).