5-[(4-fluorophenyl)methyl]-13-(4-methylimidazol-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one

C25H20FN3O — CID 127028417

IUPAC5-[(4-fluorophenyl)methyl]-13-(4-methylimidazol-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
SMILESCc1cn(-c2ccc3c(c2)CCc2ccc(Cc4ccc(F)cc4)nc2C3=O)cn1
InChIInChI=1S/C25H20FN3O/c1-16-14-29(15-27-16)22-10-11-23-19(13-22)5-4-18-6-9-21(28-24(18)25(23)30)12-17-2-7-20(26)8-3-17/h2-3,6-11,13-15H,4-5,12H2,1H3
InChIKeyPIRCMEXOPRAHHM-UHFFFAOYSA-N
MW397.45 g/mol
LogP4.64
Rot. Bonds3

About 5-[(4-fluorophenyl)methyl]-13-(4-methylimidazol-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one

5-[(4-fluorophenyl)methyl]-13-(4-methylimidazol-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one (PubChem CID 127028417) has the molecular formula C25H20FN3O and a molecular weight of 397.45 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methyl]-13-(4-methylimidazol-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methyl]-13-(4-methylimidazol-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
PubChem CID127028417
Molecular FormulaC25H20FN3O
Molecular Weight397.45 g/mol
Exact Mass397.16
IUPAC Name5-[(4-fluorophenyl)methyl]-13-(4-methylimidazol-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
SMILESCc1cn(-c2ccc3c(c2)CCc2ccc(Cc4ccc(F)cc4)nc2C3=O)cn1
InChIInChI=1S/C25H20FN3O/c1-16-14-29(15-27-16)22-10-11-23-19(13-22)5-4-18-6-9-21(28-24(18)25(23)30)12-17-2-7-20(26)8-3-17/h2-3,6-11,13-15H,4-5,12H2,1H3
InChIKeyPIRCMEXOPRAHHM-UHFFFAOYSA-N
XLogP4.64
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-[(4-fluorophenyl)methyl]-13-(4-methylimidazol-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)methyl]-13-(4-methylimidazol-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
The IUPAC name of 5-[(4-fluorophenyl)methyl]-13-(4-methylimidazol-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one (CID 127028417) is 5-[(4-fluorophenyl)methyl]-13-(4-methylimidazol-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one.
What is the SMILES notation for 5-[(4-fluorophenyl)methyl]-13-(4-methylimidazol-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
The canonical SMILES for 5-[(4-fluorophenyl)methyl]-13-(4-methylimidazol-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one is Cc1cn(-c2ccc3c(c2)CCc2ccc(Cc4ccc(F)cc4)nc2C3=O)cn1.
What is the InChIKey of 5-[(4-fluorophenyl)methyl]-13-(4-methylimidazol-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
The InChIKey is PIRCMEXOPRAHHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN3O/c1-16-14-29(15-27-16)22-10-11-23-19(13-22)5-4-18-6-9-21(28-24(18)25(23)30)12-17-2-7-20(26)8-3-17/h2-3,6-11,13-15H,4-5,12H2,1H3.
What are the key properties of 5-[(4-fluorophenyl)methyl]-13-(4-methylimidazol-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one?
5-[(4-fluorophenyl)methyl]-13-(4-methylimidazol-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one has a molecular weight of 397.45 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)methyl]-13-(4-methylimidazol-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one is sourced from PubChem (CID 127028417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).