10-(4-chlorophenyl)-12-phenyl-2,4,5,7,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,10,12-pentaen-8-one

C20H12ClN5O — CID 53304800

IUPAC10-(4-chlorophenyl)-12-phenyl-2,4,5,7,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,10,12-pentaen-8-one
SMILESO=c1c2c(-c3ccc(Cl)cc3)cc(-c3ccccc3)nc2nc2[nH]ncn12
InChIInChI=1S/C20H12ClN5O/c21-14-8-6-12(7-9-14)15-10-16(13-4-2-1-3-5-13)23-18-17(15)19(27)26-11-22-25-20(26)24-18/h1-11H,(H,23,24,25)
InChIKeyXSFSDEWCHYCDBF-UHFFFAOYSA-N
MW373.80 g/mol
LogP3.95
Rot. Bonds2

About 10-(4-chlorophenyl)-12-phenyl-2,4,5,7,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,10,12-pentaen-8-one

10-(4-chlorophenyl)-12-phenyl-2,4,5,7,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,10,12-pentaen-8-one (PubChem CID 53304800) has the molecular formula C20H12ClN5O and a molecular weight of 373.80 g/mol. Its IUPAC name is 10-(4-chlorophenyl)-12-phenyl-2,4,5,7,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,10,12-pentaen-8-one.

Molecular Properties

Compound Name10-(4-chlorophenyl)-12-phenyl-2,4,5,7,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,10,12-pentaen-8-one
PubChem CID53304800
Molecular FormulaC20H12ClN5O
Molecular Weight373.80 g/mol
Exact Mass373.07
IUPAC Name10-(4-chlorophenyl)-12-phenyl-2,4,5,7,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,10,12-pentaen-8-one
SMILESO=c1c2c(-c3ccc(Cl)cc3)cc(-c3ccccc3)nc2nc2[nH]ncn12
InChIInChI=1S/C20H12ClN5O/c21-14-8-6-12(7-9-14)15-10-16(13-4-2-1-3-5-13)23-18-17(15)19(27)26-11-22-25-20(26)24-18/h1-11H,(H,23,24,25)
InChIKeyXSFSDEWCHYCDBF-UHFFFAOYSA-N
XLogP3.95
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.80
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 10-(4-chlorophenyl)-12-phenyl-2,4,5,7,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,10,12-pentaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-(4-chlorophenyl)-12-phenyl-2,4,5,7,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,10,12-pentaen-8-one?
The IUPAC name of 10-(4-chlorophenyl)-12-phenyl-2,4,5,7,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,10,12-pentaen-8-one (CID 53304800) is 10-(4-chlorophenyl)-12-phenyl-2,4,5,7,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,10,12-pentaen-8-one.
What is the SMILES notation for 10-(4-chlorophenyl)-12-phenyl-2,4,5,7,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,10,12-pentaen-8-one?
The canonical SMILES for 10-(4-chlorophenyl)-12-phenyl-2,4,5,7,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,10,12-pentaen-8-one is O=c1c2c(-c3ccc(Cl)cc3)cc(-c3ccccc3)nc2nc2[nH]ncn12.
What is the InChIKey of 10-(4-chlorophenyl)-12-phenyl-2,4,5,7,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,10,12-pentaen-8-one?
The InChIKey is XSFSDEWCHYCDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClN5O/c21-14-8-6-12(7-9-14)15-10-16(13-4-2-1-3-5-13)23-18-17(15)19(27)26-11-22-25-20(26)24-18/h1-11H,(H,23,24,25).
What are the key properties of 10-(4-chlorophenyl)-12-phenyl-2,4,5,7,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,10,12-pentaen-8-one?
10-(4-chlorophenyl)-12-phenyl-2,4,5,7,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,10,12-pentaen-8-one has a molecular weight of 373.80 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-chlorophenyl)-12-phenyl-2,4,5,7,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,10,12-pentaen-8-one is sourced from PubChem (CID 53304800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).