6-(4-chlorophenyl)-1,4,5,6,8-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one

C14H12ClN5O — CID 156773755

IUPAC6-(4-chlorophenyl)-1,4,5,6,8-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one
SMILESO=c1c2nnn(-c3ccc(Cl)cc3)c2nc2n1CCCC2
InChIInChI=1S/C14H12ClN5O/c15-9-4-6-10(7-5-9)20-13-12(17-18-20)14(21)19-8-2-1-3-11(19)16-13/h4-7H,1-3,8H2
InChIKeyLACQRNQDNHATQY-UHFFFAOYSA-N
MW301.74 g/mol
LogP1.97
Rot. Bonds1

About 6-(4-chlorophenyl)-1,4,5,6,8-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one

6-(4-chlorophenyl)-1,4,5,6,8-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one (PubChem CID 156773755) has the molecular formula C14H12ClN5O and a molecular weight of 301.74 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-1,4,5,6,8-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one.

Molecular Properties

Compound Name6-(4-chlorophenyl)-1,4,5,6,8-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one
PubChem CID156773755
Molecular FormulaC14H12ClN5O
Molecular Weight301.74 g/mol
Exact Mass301.07
IUPAC Name6-(4-chlorophenyl)-1,4,5,6,8-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one
SMILESO=c1c2nnn(-c3ccc(Cl)cc3)c2nc2n1CCCC2
InChIInChI=1S/C14H12ClN5O/c15-9-4-6-10(7-5-9)20-13-12(17-18-20)14(21)19-8-2-1-3-11(19)16-13/h4-7H,1-3,8H2
InChIKeyLACQRNQDNHATQY-UHFFFAOYSA-N
XLogP1.97
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.74
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-1,4,5,6,8-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one?
The IUPAC name of 6-(4-chlorophenyl)-1,4,5,6,8-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one (CID 156773755) is 6-(4-chlorophenyl)-1,4,5,6,8-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one.
What is the SMILES notation for 6-(4-chlorophenyl)-1,4,5,6,8-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one?
The canonical SMILES for 6-(4-chlorophenyl)-1,4,5,6,8-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one is O=c1c2nnn(-c3ccc(Cl)cc3)c2nc2n1CCCC2.
What is the InChIKey of 6-(4-chlorophenyl)-1,4,5,6,8-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one?
The InChIKey is LACQRNQDNHATQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN5O/c15-9-4-6-10(7-5-9)20-13-12(17-18-20)14(21)19-8-2-1-3-11(19)16-13/h4-7H,1-3,8H2.
What are the key properties of 6-(4-chlorophenyl)-1,4,5,6,8-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one?
6-(4-chlorophenyl)-1,4,5,6,8-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one has a molecular weight of 301.74 g/mol, XLogP of 1.97, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-1,4,5,6,8-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one is sourced from PubChem (CID 156773755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).