5-(3-chlorophenyl)-11-(3-fluorophenyl)-4-methyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

C21H13ClFN5O — CID 25252320

IUPAC5-(3-chlorophenyl)-11-(3-fluorophenyl)-4-methyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCc1nn2c(nnc3c(=O)n(-c4cccc(F)c4)ccc32)c1-c1cccc(Cl)c1
InChIInChI=1S/C21H13ClFN5O/c1-12-18(13-4-2-5-14(22)10-13)20-25-24-19-17(28(20)26-12)8-9-27(21(19)29)16-7-3-6-15(23)11-16/h2-11H,1H3
InChIKeyXGVCPAXCFRHGBC-UHFFFAOYSA-N
MW405.82 g/mol
LogP4.20
Rot. Bonds2

About 5-(3-chlorophenyl)-11-(3-fluorophenyl)-4-methyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

5-(3-chlorophenyl)-11-(3-fluorophenyl)-4-methyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 25252320) has the molecular formula C21H13ClFN5O and a molecular weight of 405.82 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-11-(3-fluorophenyl)-4-methyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.

Molecular Properties

Compound Name5-(3-chlorophenyl)-11-(3-fluorophenyl)-4-methyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
PubChem CID25252320
Molecular FormulaC21H13ClFN5O
Molecular Weight405.82 g/mol
Exact Mass405.08
IUPAC Name5-(3-chlorophenyl)-11-(3-fluorophenyl)-4-methyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCc1nn2c(nnc3c(=O)n(-c4cccc(F)c4)ccc32)c1-c1cccc(Cl)c1
InChIInChI=1S/C21H13ClFN5O/c1-12-18(13-4-2-5-14(22)10-13)20-25-24-19-17(28(20)26-12)8-9-27(21(19)29)16-7-3-6-15(23)11-16/h2-11H,1H3
InChIKeyXGVCPAXCFRHGBC-UHFFFAOYSA-N
XLogP4.20
TPSA65.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.82
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-(3-chlorophenyl)-11-(3-fluorophenyl)-4-methyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one with MolForge

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Related Compounds

5-(3-chlorophenyl)-11-(3,4-difluorophenyl)-4-methyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 25239759
11-(3-fluorophenyl)-5-(4-methoxyphenyl)-4-methyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 30469409
5-(3-chlorophenyl)-11-(2-methoxyphenyl)-4-methyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 25252325
5-(3-chlorophenyl)-4-methyl-11-(1,3-thiazol-2-yl)-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 25239766
5-(3-chlorophenyl)-4-ethyl-11-pyridin-4-yl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 30469374
5-(4-bromophenyl)-11-(3-methoxyphenyl)-4-methyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 39343394
11-(4-bromophenyl)-5-(4-fluorophenyl)-4-methyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 25252147
5-(4-bromophenyl)-4-methyl-11-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 39347254
11-(3-fluorophenyl)-5-(4-methoxyphenyl)-4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 25252292
5-(3-chlorophenyl)-4-ethyl-11-(1,3-thiazol-2-yl)-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 30469377
11-(3-chlorophenyl)-4-ethyl-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 56919904
methyl 11-(3-fluorophenyl)-4-methyl-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
CID 56920057

Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-11-(3-fluorophenyl)-4-methyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The IUPAC name of 5-(3-chlorophenyl)-11-(3-fluorophenyl)-4-methyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 25252320) is 5-(3-chlorophenyl)-11-(3-fluorophenyl)-4-methyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.
What is the SMILES notation for 5-(3-chlorophenyl)-11-(3-fluorophenyl)-4-methyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The canonical SMILES for 5-(3-chlorophenyl)-11-(3-fluorophenyl)-4-methyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is Cc1nn2c(nnc3c(=O)n(-c4cccc(F)c4)ccc32)c1-c1cccc(Cl)c1.
What is the InChIKey of 5-(3-chlorophenyl)-11-(3-fluorophenyl)-4-methyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The InChIKey is XGVCPAXCFRHGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClFN5O/c1-12-18(13-4-2-5-14(22)10-13)20-25-24-19-17(28(20)26-12)8-9-27(21(19)29)16-7-3-6-15(23)11-16/h2-11H,1H3.
What are the key properties of 5-(3-chlorophenyl)-11-(3-fluorophenyl)-4-methyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
5-(3-chlorophenyl)-11-(3-fluorophenyl)-4-methyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one has a molecular weight of 405.82 g/mol, XLogP of 4.20, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-11-(3-fluorophenyl)-4-methyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is sourced from PubChem (CID 25252320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).