10-(4-fluoro-2-methylphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine

C22H27FN4 — CID 23567868

IUPAC10-(4-fluoro-2-methylphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
SMILESCCC(CC)Nc1c2c(nc3c(-c4ccc(F)cc4C)c(C)nn13)CCC2
InChIInChI=1S/C22H27FN4/c1-5-16(6-2)24-21-18-8-7-9-19(18)25-22-20(14(4)26-27(21)22)17-11-10-15(23)12-13(17)3/h10-12,16,24H,5-9H2,1-4H3
InChIKeyLFGLYBJFAWVWAJ-UHFFFAOYSA-N
MW366.48 g/mol
LogP5.24
Rot. Bonds5

About 10-(4-fluoro-2-methylphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine

10-(4-fluoro-2-methylphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine (PubChem CID 23567868) has the molecular formula C22H27FN4 and a molecular weight of 366.48 g/mol. Its IUPAC name is 10-(4-fluoro-2-methylphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine.

Molecular Properties

Compound Name10-(4-fluoro-2-methylphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
PubChem CID23567868
Molecular FormulaC22H27FN4
Molecular Weight366.48 g/mol
Exact Mass366.22
IUPAC Name10-(4-fluoro-2-methylphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
SMILESCCC(CC)Nc1c2c(nc3c(-c4ccc(F)cc4C)c(C)nn13)CCC2
InChIInChI=1S/C22H27FN4/c1-5-16(6-2)24-21-18-8-7-9-19(18)25-22-20(14(4)26-27(21)22)17-11-10-15(23)12-13(17)3/h10-12,16,24H,5-9H2,1-4H3
InChIKeyLFGLYBJFAWVWAJ-UHFFFAOYSA-N
XLogP5.24
TPSA42.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.48
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 10-(4-fluoro-2-methylphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-(4-fluoro-2-methylphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The IUPAC name of 10-(4-fluoro-2-methylphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine (CID 23567868) is 10-(4-fluoro-2-methylphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine.
What is the SMILES notation for 10-(4-fluoro-2-methylphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The canonical SMILES for 10-(4-fluoro-2-methylphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine is CCC(CC)Nc1c2c(nc3c(-c4ccc(F)cc4C)c(C)nn13)CCC2.
What is the InChIKey of 10-(4-fluoro-2-methylphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The InChIKey is LFGLYBJFAWVWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4/c1-5-16(6-2)24-21-18-8-7-9-19(18)25-22-20(14(4)26-27(21)22)17-11-10-15(23)12-13(17)3/h10-12,16,24H,5-9H2,1-4H3.
What are the key properties of 10-(4-fluoro-2-methylphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
10-(4-fluoro-2-methylphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine has a molecular weight of 366.48 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-fluoro-2-methylphenyl)-11-methyl-N-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine is sourced from PubChem (CID 23567868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).