[(1S,8R)-5-(4-fluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[2-(triazol-2-yl)phenyl]methanone

C25H23FN6O — CID 146454980

IUPAC[(1S,8R)-5-(4-fluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESCn1nc2c(c1-c1ccc(F)cc1)C[C@H]1CCC[C@@H]2N1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C25H23FN6O/c1-30-24(16-9-11-17(26)12-10-16)20-15-18-5-4-8-22(23(20)29-30)31(18)25(33)19-6-2-3-7-21(19)32-27-13-14-28-32/h2-3,6-7,9-14,18,22H,4-5,8,15H2,1H3/t18-,22+/m1/s1
InChIKeyXXKMBABMWSXVBU-GCJKJVERSA-N
MW442.50 g/mol
LogP4.10
Rot. Bonds3

About [(1S,8R)-5-(4-fluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[2-(triazol-2-yl)phenyl]methanone

[(1S,8R)-5-(4-fluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[2-(triazol-2-yl)phenyl]methanone (PubChem CID 146454980) has the molecular formula C25H23FN6O and a molecular weight of 442.50 g/mol. Its IUPAC name is [(1S,8R)-5-(4-fluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(1S,8R)-5-(4-fluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[2-(triazol-2-yl)phenyl]methanone
PubChem CID146454980
Molecular FormulaC25H23FN6O
Molecular Weight442.50 g/mol
Exact Mass442.19
IUPAC Name[(1S,8R)-5-(4-fluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESCn1nc2c(c1-c1ccc(F)cc1)C[C@H]1CCC[C@@H]2N1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C25H23FN6O/c1-30-24(16-9-11-17(26)12-10-16)20-15-18-5-4-8-22(23(20)29-30)31(18)25(33)19-6-2-3-7-21(19)32-27-13-14-28-32/h2-3,6-7,9-14,18,22H,4-5,8,15H2,1H3/t18-,22+/m1/s1
InChIKeyXXKMBABMWSXVBU-GCJKJVERSA-N
XLogP4.10
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(1S,8R)-5-(4-fluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[2-(triazol-2-yl)phenyl]methanone with MolForge

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Related Compounds

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N-ethyl-N-[2-[3-(4-fluorophenyl)pyrazol-1-yl]ethyl]-5-methyl-2-(triazol-2-yl)benzamide
CID 57389971
N-[2-methyl-5-[[2-(4-methylpiperazin-1-yl)phenyl]methylcarbamoyl]-3-pyridinyl]-6-(2-methylpyrazol-3-yl)pyrazolo[1,5-a]pyridine-3-carboxamide
CID 71283495
N-ethyl-N-[(2S)-1-[4-(5-fluoro-2-pyridinyl)pyrazol-1-yl]propan-2-yl]-5-methyl-2-(triazol-2-yl)benzamide
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2,3-Dihydroindol-1-yl(pyrazolo[1,5-a]pyridin-3-yl)methanone
CID 5308192
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CID 6619939
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Frequently Asked Questions

What is the IUPAC name of [(1S,8R)-5-(4-fluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(1S,8R)-5-(4-fluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[2-(triazol-2-yl)phenyl]methanone (CID 146454980) is [(1S,8R)-5-(4-fluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(1S,8R)-5-(4-fluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(1S,8R)-5-(4-fluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[2-(triazol-2-yl)phenyl]methanone is Cn1nc2c(c1-c1ccc(F)cc1)C[C@H]1CCC[C@@H]2N1C(=O)c1ccccc1-n1nccn1.
What is the InChIKey of [(1S,8R)-5-(4-fluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[2-(triazol-2-yl)phenyl]methanone?
The InChIKey is XXKMBABMWSXVBU-GCJKJVERSA-N. The full InChI is InChI=1S/C25H23FN6O/c1-30-24(16-9-11-17(26)12-10-16)20-15-18-5-4-8-22(23(20)29-30)31(18)25(33)19-6-2-3-7-21(19)32-27-13-14-28-32/h2-3,6-7,9-14,18,22H,4-5,8,15H2,1H3/t18-,22+/m1/s1.
What are the key properties of [(1S,8R)-5-(4-fluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[2-(triazol-2-yl)phenyl]methanone?
[(1S,8R)-5-(4-fluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[2-(triazol-2-yl)phenyl]methanone has a molecular weight of 442.50 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,8R)-5-(4-fluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-[2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 146454980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).