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

C25H23FN6O — CID 151555820

IUPAC[(1S,8R)-5-(3-fluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(1-phenyl-1,2,4-triazol-3-yl)methanone
SMILESCn1nc2c(c1-c1cccc(F)c1)C[C@H]1CCC[C@@H]2N1C(=O)c1ncn(-c2ccccc2)n1
InChIInChI=1S/C25H23FN6O/c1-30-23(16-7-5-8-17(26)13-16)20-14-19-11-6-12-21(22(20)28-30)32(19)25(33)24-27-15-31(29-24)18-9-3-2-4-10-18/h2-5,7-10,13,15,19,21H,6,11-12,14H2,1H3/t19-,21+/m1/s1
InChIKeyQBLGRFBMMPNLBT-CTNGQTDRSA-N
MW442.50 g/mol
LogP4.10
Rot. Bonds3

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

[(1S,8R)-5-(3-fluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(1-phenyl-1,2,4-triazol-3-yl)methanone (PubChem CID 151555820) has the molecular formula C25H23FN6O and a molecular weight of 442.50 g/mol. Its IUPAC name is [(1S,8R)-5-(3-fluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(1-phenyl-1,2,4-triazol-3-yl)methanone.

Molecular Properties

Compound Name[(1S,8R)-5-(3-fluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(1-phenyl-1,2,4-triazol-3-yl)methanone
PubChem CID151555820
Molecular FormulaC25H23FN6O
Molecular Weight442.50 g/mol
Exact Mass442.19
IUPAC Name[(1S,8R)-5-(3-fluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(1-phenyl-1,2,4-triazol-3-yl)methanone
SMILESCn1nc2c(c1-c1cccc(F)c1)C[C@H]1CCC[C@@H]2N1C(=O)c1ncn(-c2ccccc2)n1
InChIInChI=1S/C25H23FN6O/c1-30-23(16-7-5-8-17(26)13-16)20-14-19-11-6-12-21(22(20)28-30)32(19)25(33)24-27-15-31(29-24)18-9-3-2-4-10-18/h2-5,7-10,13,15,19,21H,6,11-12,14H2,1H3/t19-,21+/m1/s1
InChIKeyQBLGRFBMMPNLBT-CTNGQTDRSA-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-(3-fluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(1-phenyl-1,2,4-triazol-3-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,8R)-5-(3-fluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(1-phenyl-1,2,4-triazol-3-yl)methanone?
The IUPAC name of [(1S,8R)-5-(3-fluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(1-phenyl-1,2,4-triazol-3-yl)methanone (CID 151555820) is [(1S,8R)-5-(3-fluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(1-phenyl-1,2,4-triazol-3-yl)methanone.
What is the SMILES notation for [(1S,8R)-5-(3-fluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(1-phenyl-1,2,4-triazol-3-yl)methanone?
The canonical SMILES for [(1S,8R)-5-(3-fluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(1-phenyl-1,2,4-triazol-3-yl)methanone is Cn1nc2c(c1-c1cccc(F)c1)C[C@H]1CCC[C@@H]2N1C(=O)c1ncn(-c2ccccc2)n1.
What is the InChIKey of [(1S,8R)-5-(3-fluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(1-phenyl-1,2,4-triazol-3-yl)methanone?
The InChIKey is QBLGRFBMMPNLBT-CTNGQTDRSA-N. The full InChI is InChI=1S/C25H23FN6O/c1-30-23(16-7-5-8-17(26)13-16)20-14-19-11-6-12-21(22(20)28-30)32(19)25(33)24-27-15-31(29-24)18-9-3-2-4-10-18/h2-5,7-10,13,15,19,21H,6,11-12,14H2,1H3/t19-,21+/m1/s1.
What are the key properties of [(1S,8R)-5-(3-fluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(1-phenyl-1,2,4-triazol-3-yl)methanone?
[(1S,8R)-5-(3-fluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(1-phenyl-1,2,4-triazol-3-yl)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-(3-fluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(1-phenyl-1,2,4-triazol-3-yl)methanone is sourced from PubChem (CID 151555820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).