(11R,12S)-11-(4-fluorophenyl)-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

C19H15FN6O — CID 135924335

IUPAC(11R,12S)-11-(4-fluorophenyl)-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
SMILESCn1ncnc1[C@@H]1c2n[nH]c(=O)c3cccc(c23)N[C@H]1c1ccc(F)cc1
InChIInChI=1S/C19H15FN6O/c1-26-18(21-9-22-26)15-16(10-5-7-11(20)8-6-10)23-13-4-2-3-12-14(13)17(15)24-25-19(12)27/h2-9,15-16,23H,1H3,(H,25,27)/t15-,16-/m0/s1
InChIKeyVGCYLQAHCSEGLE-HOTGVXAUSA-N
MW362.37 g/mol
LogP2.49
Rot. Bonds2

About (11R,12S)-11-(4-fluorophenyl)-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

(11R,12S)-11-(4-fluorophenyl)-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 135924335) has the molecular formula C19H15FN6O and a molecular weight of 362.37 g/mol. Its IUPAC name is (11R,12S)-11-(4-fluorophenyl)-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(11R,12S)-11-(4-fluorophenyl)-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 CID135924335
Molecular FormulaC19H15FN6O
Molecular Weight362.37 g/mol
Exact Mass362.13
IUPAC Name(11R,12S)-11-(4-fluorophenyl)-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
SMILESCn1ncnc1[C@@H]1c2n[nH]c(=O)c3cccc(c23)N[C@H]1c1ccc(F)cc1
InChIInChI=1S/C19H15FN6O/c1-26-18(21-9-22-26)15-16(10-5-7-11(20)8-6-10)23-13-4-2-3-12-14(13)17(15)24-25-19(12)27/h2-9,15-16,23H,1H3,(H,25,27)/t15-,16-/m0/s1
InChIKeyVGCYLQAHCSEGLE-HOTGVXAUSA-N
XLogP2.49
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.37
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (11R,12S)-11-(4-fluorophenyl)-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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Related Compounds

Talazoparib
CID 135565082
Talazoparib Tosylate
CID 135565654
Bmn-673 8R,9S
CID 135742498
5-Fluoro-8-(4-fluorophenyl)-9-(1-methyl-1H-1,2,4-triazol-5-yl)-8,9-dihydro-2H-pyrido[4,3,2-de]phthalazin-3(7H)-one
CID 135743681
8-(1-methyl-1H-imidazol-2-yl)-9-phenyl-8,9-dihydro-2H-pyrido[4,3,2-de]phthalazin-3(7H)-one
CID 135924304
(11R,12S)-7-fluoro-11-(4-fluorophenyl)-12-(1-methylimidazol-2-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one
CID 135924321
(11R,12S)-11-(4-fluorophenyl)-12-(1-methylimidazol-2-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one
CID 135924322
(11S,12R)-11-(4-fluorophenyl)-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 135924334
7-Fluoro-12-(2-methyl-1,2,4-triazol-3-yl)-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one
CID 135924349
12-(2-Methyl-1,2,4-triazol-3-yl)-11-phenyl-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one
CID 135998415
9-(1-methyl-1H-imidazol-2-yl)-8-phenyl-8,9-dihydro-2H-pyrido[4,3,2-de]phthalazin-3(7H)-one
CID 136130845
8-(4-fluorophenyl)-9-(1-methyl-1H-imidazol-2-yl)-8,9-dihydro-2H-pyrido[4,3,2-de]phthalazin-3(7H)-one
CID 136140118

Frequently Asked Questions

What is the IUPAC name of (11R,12S)-11-(4-fluorophenyl)-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 (11R,12S)-11-(4-fluorophenyl)-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 135924335) is (11R,12S)-11-(4-fluorophenyl)-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 (11R,12S)-11-(4-fluorophenyl)-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 (11R,12S)-11-(4-fluorophenyl)-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 Cn1ncnc1[C@@H]1c2n[nH]c(=O)c3cccc(c23)N[C@H]1c1ccc(F)cc1.
What is the InChIKey of (11R,12S)-11-(4-fluorophenyl)-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 VGCYLQAHCSEGLE-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H15FN6O/c1-26-18(21-9-22-26)15-16(10-5-7-11(20)8-6-10)23-13-4-2-3-12-14(13)17(15)24-25-19(12)27/h2-9,15-16,23H,1H3,(H,25,27)/t15-,16-/m0/s1.
What are the key properties of (11R,12S)-11-(4-fluorophenyl)-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?
(11R,12S)-11-(4-fluorophenyl)-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 362.37 g/mol, XLogP of 2.49, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,12S)-11-(4-fluorophenyl)-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 135924335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).