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

C16H12ClN5O — CID 43864578

IUPAC11-[1-(4-chlorophenyl)ethyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCC(c1ccc(Cl)cc1)n1ccc2c(cnc3ncnn32)c1=O
InChIInChI=1S/C16H12ClN5O/c1-10(11-2-4-12(17)5-3-11)21-7-6-14-13(15(21)23)8-18-16-19-9-20-22(14)16/h2-10H,1H3
InChIKeyYFGJYRCTGOYPTM-UHFFFAOYSA-N
MW325.76 g/mol
LogP2.70
Rot. Bonds2

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

11-[1-(4-chlorophenyl)ethyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 43864578) has the molecular formula C16H12ClN5O and a molecular weight of 325.76 g/mol. Its IUPAC name is 11-[1-(4-chlorophenyl)ethyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.

Molecular Properties

Compound Name11-[1-(4-chlorophenyl)ethyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
PubChem CID43864578
Molecular FormulaC16H12ClN5O
Molecular Weight325.76 g/mol
Exact Mass325.07
IUPAC Name11-[1-(4-chlorophenyl)ethyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCC(c1ccc(Cl)cc1)n1ccc2c(cnc3ncnn32)c1=O
InChIInChI=1S/C16H12ClN5O/c1-10(11-2-4-12(17)5-3-11)21-7-6-14-13(15(21)23)8-18-16-19-9-20-22(14)16/h2-10H,1H3
InChIKeyYFGJYRCTGOYPTM-UHFFFAOYSA-N
XLogP2.70
TPSA65.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.76
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 11-[1-(4-chlorophenyl)ethyl]-2,3,5,7,11-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 11-[1-(4-chlorophenyl)ethyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The IUPAC name of 11-[1-(4-chlorophenyl)ethyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 43864578) is 11-[1-(4-chlorophenyl)ethyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.
What is the SMILES notation for 11-[1-(4-chlorophenyl)ethyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The canonical SMILES for 11-[1-(4-chlorophenyl)ethyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is CC(c1ccc(Cl)cc1)n1ccc2c(cnc3ncnn32)c1=O.
What is the InChIKey of 11-[1-(4-chlorophenyl)ethyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The InChIKey is YFGJYRCTGOYPTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN5O/c1-10(11-2-4-12(17)5-3-11)21-7-6-14-13(15(21)23)8-18-16-19-9-20-22(14)16/h2-10H,1H3.
What are the key properties of 11-[1-(4-chlorophenyl)ethyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
11-[1-(4-chlorophenyl)ethyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one has a molecular weight of 325.76 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[1-(4-chlorophenyl)ethyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is sourced from PubChem (CID 43864578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).