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

C21H12ClF2N5O — CID 25239759

IUPAC5-(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
SMILESCc1nn2c(nnc3c(=O)n(-c4ccc(F)c(F)c4)ccc32)c1-c1cccc(Cl)c1
InChIInChI=1S/C21H12ClF2N5O/c1-11-18(12-3-2-4-13(22)9-12)20-26-25-19-17(29(20)27-11)7-8-28(21(19)30)14-5-6-15(23)16(24)10-14/h2-10H,1H3
InChIKeyZWPKIEPFZMVWFY-UHFFFAOYSA-N
MW423.81 g/mol
LogP4.34
Rot. Bonds2

About 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

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 (PubChem CID 25239759) has the molecular formula C21H12ClF2N5O and a molecular weight of 423.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-(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
PubChem CID25239759
Molecular FormulaC21H12ClF2N5O
Molecular Weight423.81 g/mol
Exact Mass423.07
IUPAC Name5-(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
SMILESCc1nn2c(nnc3c(=O)n(-c4ccc(F)c(F)c4)ccc32)c1-c1cccc(Cl)c1
InChIInChI=1S/C21H12ClF2N5O/c1-11-18(12-3-2-4-13(22)9-12)20-26-25-19-17(29(20)27-11)7-8-28(21(19)30)14-5-6-15(23)16(24)10-14/h2-10H,1H3
InChIKeyZWPKIEPFZMVWFY-UHFFFAOYSA-N
XLogP4.34
TPSA65.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.81
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nn2c(nnc3c(=O)n(-c4ccc(F)c(F)c4)ccc32)c1-c1cccc(Cl)c1.
What is the InChIKey of 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?
The InChIKey is ZWPKIEPFZMVWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClF2N5O/c1-11-18(12-3-2-4-13(22)9-12)20-26-25-19-17(29(20)27-11)7-8-28(21(19)30)14-5-6-15(23)16(24)10-14/h2-10H,1H3.
What are the key properties of 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?
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 has a molecular weight of 423.81 g/mol, XLogP of 4.34, 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-(3,4-difluorophenyl)-4-methyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is sourced from PubChem (CID 25239759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).