4-[(12S)-3-[(3-fluorophenyl)methyl]-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-12-yl]benzonitrile

C25H18FN3O — CID 126419099

IUPAC4-[(12S)-3-[(3-fluorophenyl)methyl]-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-12-yl]benzonitrile
SMILESN#Cc1ccc([C@@H]2CC(=O)Nc3cccc4c3c2cn4Cc2cccc(F)c2)cc1
InChIInChI=1S/C25H18FN3O/c26-19-4-1-3-17(11-19)14-29-15-21-20(18-9-7-16(13-27)8-10-18)12-24(30)28-22-5-2-6-23(29)25(21)22/h1-11,15,20H,12,14H2,(H,28,30)/t20-/m0/s1
InChIKeyZDEKBECACQXAHN-FQEVSTJZSA-N
MW395.44 g/mol
LogP5.17
Rot. Bonds3

About 4-[(12S)-3-[(3-fluorophenyl)methyl]-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-12-yl]benzonitrile

4-[(12S)-3-[(3-fluorophenyl)methyl]-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-12-yl]benzonitrile (PubChem CID 126419099) has the molecular formula C25H18FN3O and a molecular weight of 395.44 g/mol. Its IUPAC name is 4-[(12S)-3-[(3-fluorophenyl)methyl]-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-12-yl]benzonitrile.

Molecular Properties

Compound Name4-[(12S)-3-[(3-fluorophenyl)methyl]-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-12-yl]benzonitrile
PubChem CID126419099
Molecular FormulaC25H18FN3O
Molecular Weight395.44 g/mol
Exact Mass395.14
IUPAC Name4-[(12S)-3-[(3-fluorophenyl)methyl]-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-12-yl]benzonitrile
SMILESN#Cc1ccc([C@@H]2CC(=O)Nc3cccc4c3c2cn4Cc2cccc(F)c2)cc1
InChIInChI=1S/C25H18FN3O/c26-19-4-1-3-17(11-19)14-29-15-21-20(18-9-7-16(13-27)8-10-18)12-24(30)28-22-5-2-6-23(29)25(21)22/h1-11,15,20H,12,14H2,(H,28,30)/t20-/m0/s1
InChIKeyZDEKBECACQXAHN-FQEVSTJZSA-N
XLogP5.17
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.44
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[(12S)-3-[(3-fluorophenyl)methyl]-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-12-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(12S)-3-[(3-fluorophenyl)methyl]-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-12-yl]benzonitrile?
The IUPAC name of 4-[(12S)-3-[(3-fluorophenyl)methyl]-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-12-yl]benzonitrile (CID 126419099) is 4-[(12S)-3-[(3-fluorophenyl)methyl]-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-12-yl]benzonitrile.
What is the SMILES notation for 4-[(12S)-3-[(3-fluorophenyl)methyl]-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-12-yl]benzonitrile?
The canonical SMILES for 4-[(12S)-3-[(3-fluorophenyl)methyl]-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-12-yl]benzonitrile is N#Cc1ccc([C@@H]2CC(=O)Nc3cccc4c3c2cn4Cc2cccc(F)c2)cc1.
What is the InChIKey of 4-[(12S)-3-[(3-fluorophenyl)methyl]-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-12-yl]benzonitrile?
The InChIKey is ZDEKBECACQXAHN-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H18FN3O/c26-19-4-1-3-17(11-19)14-29-15-21-20(18-9-7-16(13-27)8-10-18)12-24(30)28-22-5-2-6-23(29)25(21)22/h1-11,15,20H,12,14H2,(H,28,30)/t20-/m0/s1.
What are the key properties of 4-[(12S)-3-[(3-fluorophenyl)methyl]-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-12-yl]benzonitrile?
4-[(12S)-3-[(3-fluorophenyl)methyl]-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-12-yl]benzonitrile has a molecular weight of 395.44 g/mol, XLogP of 5.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(12S)-3-[(3-fluorophenyl)methyl]-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-12-yl]benzonitrile is sourced from PubChem (CID 126419099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).