5-chloro-2-(2-fluorophenyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-11-one

C17H12ClFN2O — CID 23049917

IUPAC5-chloro-2-(2-fluorophenyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-11-one
SMILESO=C1Cn2c(-c3ccccc3F)cc3c(Cl)ccc(c32)CN1
InChIInChI=1S/C17H12ClFN2O/c18-13-6-5-10-8-20-16(22)9-21-15(7-12(13)17(10)21)11-3-1-2-4-14(11)19/h1-7H,8-9H2,(H,20,22)
InChIKeyIFZBGKJTPIDGLU-UHFFFAOYSA-N
MW314.75 g/mol
LogP3.73
Rot. Bonds1

About 5-chloro-2-(2-fluorophenyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-11-one

5-chloro-2-(2-fluorophenyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-11-one (PubChem CID 23049917) has the molecular formula C17H12ClFN2O and a molecular weight of 314.75 g/mol. Its IUPAC name is 5-chloro-2-(2-fluorophenyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-11-one.

Molecular Properties

Compound Name5-chloro-2-(2-fluorophenyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-11-one
PubChem CID23049917
Molecular FormulaC17H12ClFN2O
Molecular Weight314.75 g/mol
Exact Mass314.06
IUPAC Name5-chloro-2-(2-fluorophenyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-11-one
SMILESO=C1Cn2c(-c3ccccc3F)cc3c(Cl)ccc(c32)CN1
InChIInChI=1S/C17H12ClFN2O/c18-13-6-5-10-8-20-16(22)9-21-15(7-12(13)17(10)21)11-3-1-2-4-14(11)19/h1-7H,8-9H2,(H,20,22)
InChIKeyIFZBGKJTPIDGLU-UHFFFAOYSA-N
XLogP3.73
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.75
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(2-fluorophenyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-11-one?
The IUPAC name of 5-chloro-2-(2-fluorophenyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-11-one (CID 23049917) is 5-chloro-2-(2-fluorophenyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-11-one.
What is the SMILES notation for 5-chloro-2-(2-fluorophenyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-11-one?
The canonical SMILES for 5-chloro-2-(2-fluorophenyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-11-one is O=C1Cn2c(-c3ccccc3F)cc3c(Cl)ccc(c32)CN1.
What is the InChIKey of 5-chloro-2-(2-fluorophenyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-11-one?
The InChIKey is IFZBGKJTPIDGLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClFN2O/c18-13-6-5-10-8-20-16(22)9-21-15(7-12(13)17(10)21)11-3-1-2-4-14(11)19/h1-7H,8-9H2,(H,20,22).
What are the key properties of 5-chloro-2-(2-fluorophenyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-11-one?
5-chloro-2-(2-fluorophenyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-11-one has a molecular weight of 314.75 g/mol, XLogP of 3.73, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(2-fluorophenyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-11-one is sourced from PubChem (CID 23049917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).