(11S,12R)-10-tert-butyl-7-fluoro-11-(4-methylphenyl)-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one

C24H25FN6O — CID 157342268

IUPAC(11S,12R)-10-tert-butyl-7-fluoro-11-(4-methylphenyl)-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one
SMILESCc1ccc([C@@H]2[C@@H](c3ncnn3C)c3n[nH]c(=O)c4cc(F)cc(c34)N2C(C)(C)C)cc1
InChIInChI=1S/C24H25FN6O/c1-13-6-8-14(9-7-13)21-19(22-26-12-27-30(22)5)20-18-16(23(32)29-28-20)10-15(25)11-17(18)31(21)24(2,3)4/h6-12,19,21H,1-5H3,(H,29,32)/t19-,21+/m0/s1
InChIKeyXNSIPBFXNNYNTH-PZJWPPBQSA-N
MW432.50 g/mol
LogP3.99
Rot. Bonds2

About (11S,12R)-10-tert-butyl-7-fluoro-11-(4-methylphenyl)-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one

(11S,12R)-10-tert-butyl-7-fluoro-11-(4-methylphenyl)-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one (PubChem CID 157342268) has the molecular formula C24H25FN6O and a molecular weight of 432.50 g/mol. Its IUPAC name is (11S,12R)-10-tert-butyl-7-fluoro-11-(4-methylphenyl)-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one.

Molecular Properties

Compound Name(11S,12R)-10-tert-butyl-7-fluoro-11-(4-methylphenyl)-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one
PubChem CID157342268
Molecular FormulaC24H25FN6O
Molecular Weight432.50 g/mol
Exact Mass432.21
IUPAC Name(11S,12R)-10-tert-butyl-7-fluoro-11-(4-methylphenyl)-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one
SMILESCc1ccc([C@@H]2[C@@H](c3ncnn3C)c3n[nH]c(=O)c4cc(F)cc(c34)N2C(C)(C)C)cc1
InChIInChI=1S/C24H25FN6O/c1-13-6-8-14(9-7-13)21-19(22-26-12-27-30(22)5)20-18-16(23(32)29-28-20)10-15(25)11-17(18)31(21)24(2,3)4/h6-12,19,21H,1-5H3,(H,29,32)/t19-,21+/m0/s1
InChIKeyXNSIPBFXNNYNTH-PZJWPPBQSA-N
XLogP3.99
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (11S,12R)-10-tert-butyl-7-fluoro-11-(4-methylphenyl)-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11S,12R)-10-tert-butyl-7-fluoro-11-(4-methylphenyl)-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one?
The IUPAC name of (11S,12R)-10-tert-butyl-7-fluoro-11-(4-methylphenyl)-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one (CID 157342268) is (11S,12R)-10-tert-butyl-7-fluoro-11-(4-methylphenyl)-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one.
What is the SMILES notation for (11S,12R)-10-tert-butyl-7-fluoro-11-(4-methylphenyl)-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one?
The canonical SMILES for (11S,12R)-10-tert-butyl-7-fluoro-11-(4-methylphenyl)-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one is Cc1ccc([C@@H]2[C@@H](c3ncnn3C)c3n[nH]c(=O)c4cc(F)cc(c34)N2C(C)(C)C)cc1.
What is the InChIKey of (11S,12R)-10-tert-butyl-7-fluoro-11-(4-methylphenyl)-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one?
The InChIKey is XNSIPBFXNNYNTH-PZJWPPBQSA-N. The full InChI is InChI=1S/C24H25FN6O/c1-13-6-8-14(9-7-13)21-19(22-26-12-27-30(22)5)20-18-16(23(32)29-28-20)10-15(25)11-17(18)31(21)24(2,3)4/h6-12,19,21H,1-5H3,(H,29,32)/t19-,21+/m0/s1.
What are the key properties of (11S,12R)-10-tert-butyl-7-fluoro-11-(4-methylphenyl)-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one?
(11S,12R)-10-tert-butyl-7-fluoro-11-(4-methylphenyl)-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one has a molecular weight of 432.50 g/mol, XLogP of 3.99, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,12R)-10-tert-butyl-7-fluoro-11-(4-methylphenyl)-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one is sourced from PubChem (CID 157342268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).