11-(4-fluoro-3-methylanilino)-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one

C19H19FN4O — CID 118262182

IUPAC11-(4-fluoro-3-methylanilino)-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one
SMILESCc1cc(Nc2ccc3c4c(n(C)c3n2)CCN(C)C4=O)ccc1F
InChIInChI=1S/C19H19FN4O/c1-11-10-12(4-6-14(11)20)21-16-7-5-13-17-15(24(3)18(13)22-16)8-9-23(2)19(17)25/h4-7,10H,8-9H2,1-3H3,(H,21,22)
InChIKeySJIVLXWKBJBZFA-UHFFFAOYSA-N
MW338.39 g/mol
LogP3.39
Rot. Bonds2

About 11-(4-fluoro-3-methylanilino)-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one

11-(4-fluoro-3-methylanilino)-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one (PubChem CID 118262182) has the molecular formula C19H19FN4O and a molecular weight of 338.39 g/mol. Its IUPAC name is 11-(4-fluoro-3-methylanilino)-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one.

Molecular Properties

Compound Name11-(4-fluoro-3-methylanilino)-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one
PubChem CID118262182
Molecular FormulaC19H19FN4O
Molecular Weight338.39 g/mol
Exact Mass338.15
IUPAC Name11-(4-fluoro-3-methylanilino)-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one
SMILESCc1cc(Nc2ccc3c4c(n(C)c3n2)CCN(C)C4=O)ccc1F
InChIInChI=1S/C19H19FN4O/c1-11-10-12(4-6-14(11)20)21-16-7-5-13-17-15(24(3)18(13)22-16)8-9-23(2)19(17)25/h4-7,10H,8-9H2,1-3H3,(H,21,22)
InChIKeySJIVLXWKBJBZFA-UHFFFAOYSA-N
XLogP3.39
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 11-(4-fluoro-3-methylanilino)-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-(4-fluoro-3-methylanilino)-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one?
The IUPAC name of 11-(4-fluoro-3-methylanilino)-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one (CID 118262182) is 11-(4-fluoro-3-methylanilino)-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one.
What is the SMILES notation for 11-(4-fluoro-3-methylanilino)-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one?
The canonical SMILES for 11-(4-fluoro-3-methylanilino)-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one is Cc1cc(Nc2ccc3c4c(n(C)c3n2)CCN(C)C4=O)ccc1F.
What is the InChIKey of 11-(4-fluoro-3-methylanilino)-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one?
The InChIKey is SJIVLXWKBJBZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O/c1-11-10-12(4-6-14(11)20)21-16-7-5-13-17-15(24(3)18(13)22-16)8-9-23(2)19(17)25/h4-7,10H,8-9H2,1-3H3,(H,21,22).
What are the key properties of 11-(4-fluoro-3-methylanilino)-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one?
11-(4-fluoro-3-methylanilino)-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one has a molecular weight of 338.39 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-fluoro-3-methylanilino)-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one is sourced from PubChem (CID 118262182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).