5-(4-chlorophenyl)-11-[2-(1H-imidazol-5-yl)ethyl]-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

C18H13ClN8O — CID 66496872

IUPAC5-(4-chlorophenyl)-11-[2-(1H-imidazol-5-yl)ethyl]-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESO=c1c2nnc3c(-c4ccc(Cl)cc4)cnn3c2ncn1CCc1cnc[nH]1
InChIInChI=1S/C18H13ClN8O/c19-12-3-1-11(2-4-12)14-8-23-27-16(14)25-24-15-17(27)22-10-26(18(15)28)6-5-13-7-20-9-21-13/h1-4,7-10H,5-6H2,(H,20,21)
InChIKeyVSUBJIQVZWCONP-UHFFFAOYSA-N
MW392.81 g/mol
LogP2.12
Rot. Bonds4

About 5-(4-chlorophenyl)-11-[2-(1H-imidazol-5-yl)ethyl]-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

5-(4-chlorophenyl)-11-[2-(1H-imidazol-5-yl)ethyl]-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 66496872) has the molecular formula C18H13ClN8O and a molecular weight of 392.81 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-11-[2-(1H-imidazol-5-yl)ethyl]-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-11-[2-(1H-imidazol-5-yl)ethyl]-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
PubChem CID66496872
Molecular FormulaC18H13ClN8O
Molecular Weight392.81 g/mol
Exact Mass392.09
IUPAC Name5-(4-chlorophenyl)-11-[2-(1H-imidazol-5-yl)ethyl]-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESO=c1c2nnc3c(-c4ccc(Cl)cc4)cnn3c2ncn1CCc1cnc[nH]1
InChIInChI=1S/C18H13ClN8O/c19-12-3-1-11(2-4-12)14-8-23-27-16(14)25-24-15-17(27)22-10-26(18(15)28)6-5-13-7-20-9-21-13/h1-4,7-10H,5-6H2,(H,20,21)
InChIKeyVSUBJIQVZWCONP-UHFFFAOYSA-N
XLogP2.12
TPSA106.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.81
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-(4-chlorophenyl)-11-[2-(1H-imidazol-5-yl)ethyl]-2,3,7,8,11,13-hexazatricyclo[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-(4-chlorophenyl)-11-[2-(1H-imidazol-5-yl)ethyl]-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The IUPAC name of 5-(4-chlorophenyl)-11-[2-(1H-imidazol-5-yl)ethyl]-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 66496872) is 5-(4-chlorophenyl)-11-[2-(1H-imidazol-5-yl)ethyl]-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.
What is the SMILES notation for 5-(4-chlorophenyl)-11-[2-(1H-imidazol-5-yl)ethyl]-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The canonical SMILES for 5-(4-chlorophenyl)-11-[2-(1H-imidazol-5-yl)ethyl]-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is O=c1c2nnc3c(-c4ccc(Cl)cc4)cnn3c2ncn1CCc1cnc[nH]1.
What is the InChIKey of 5-(4-chlorophenyl)-11-[2-(1H-imidazol-5-yl)ethyl]-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The InChIKey is VSUBJIQVZWCONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN8O/c19-12-3-1-11(2-4-12)14-8-23-27-16(14)25-24-15-17(27)22-10-26(18(15)28)6-5-13-7-20-9-21-13/h1-4,7-10H,5-6H2,(H,20,21).
What are the key properties of 5-(4-chlorophenyl)-11-[2-(1H-imidazol-5-yl)ethyl]-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
5-(4-chlorophenyl)-11-[2-(1H-imidazol-5-yl)ethyl]-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one has a molecular weight of 392.81 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-11-[2-(1H-imidazol-5-yl)ethyl]-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is sourced from PubChem (CID 66496872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).