12-methyl-8-pentyl-5-(trifluoromethyl)-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one

C14H16F3N5O — CID 58081683

IUPAC12-methyl-8-pentyl-5-(trifluoromethyl)-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one
SMILESCCCCCn1c2c(c(=O)n3c(C)nnc13)CC(C(F)(F)F)=N2
InChIInChI=1S/C14H16F3N5O/c1-3-4-5-6-21-11-9(7-10(18-11)14(15,16)17)12(23)22-8(2)19-20-13(21)22/h3-7H2,1-2H3
InChIKeyIJTZHNMCEAVWCK-UHFFFAOYSA-N
MW327.31 g/mol
LogP2.58
Rot. Bonds4

About 12-methyl-8-pentyl-5-(trifluoromethyl)-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one

12-methyl-8-pentyl-5-(trifluoromethyl)-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one (PubChem CID 58081683) has the molecular formula C14H16F3N5O and a molecular weight of 327.31 g/mol. Its IUPAC name is 12-methyl-8-pentyl-5-(trifluoromethyl)-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one.

Molecular Properties

Compound Name12-methyl-8-pentyl-5-(trifluoromethyl)-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one
PubChem CID58081683
Molecular FormulaC14H16F3N5O
Molecular Weight327.31 g/mol
Exact Mass327.13
IUPAC Name12-methyl-8-pentyl-5-(trifluoromethyl)-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one
SMILESCCCCCn1c2c(c(=O)n3c(C)nnc13)CC(C(F)(F)F)=N2
InChIInChI=1S/C14H16F3N5O/c1-3-4-5-6-21-11-9(7-10(18-11)14(15,16)17)12(23)22-8(2)19-20-13(21)22/h3-7H2,1-2H3
InChIKeyIJTZHNMCEAVWCK-UHFFFAOYSA-N
XLogP2.58
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 12-methyl-8-pentyl-5-(trifluoromethyl)-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one?
The IUPAC name of 12-methyl-8-pentyl-5-(trifluoromethyl)-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one (CID 58081683) is 12-methyl-8-pentyl-5-(trifluoromethyl)-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one.
What is the SMILES notation for 12-methyl-8-pentyl-5-(trifluoromethyl)-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one?
The canonical SMILES for 12-methyl-8-pentyl-5-(trifluoromethyl)-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one is CCCCCn1c2c(c(=O)n3c(C)nnc13)CC(C(F)(F)F)=N2.
What is the InChIKey of 12-methyl-8-pentyl-5-(trifluoromethyl)-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one?
The InChIKey is IJTZHNMCEAVWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N5O/c1-3-4-5-6-21-11-9(7-10(18-11)14(15,16)17)12(23)22-8(2)19-20-13(21)22/h3-7H2,1-2H3.
What are the key properties of 12-methyl-8-pentyl-5-(trifluoromethyl)-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one?
12-methyl-8-pentyl-5-(trifluoromethyl)-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one has a molecular weight of 327.31 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methyl-8-pentyl-5-(trifluoromethyl)-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one is sourced from PubChem (CID 58081683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).