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

C19H14ClN7O — CID 16653887

IUPAC4-(2-chlorophenyl)-11-[2-(1H-imidazol-5-yl)ethyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESO=c1c2cnc3nc(-c4ccccc4Cl)nn3c2ccn1CCc1cnc[nH]1
InChIInChI=1S/C19H14ClN7O/c20-15-4-2-1-3-13(15)17-24-19-22-10-14-16(27(19)25-17)6-8-26(18(14)28)7-5-12-9-21-11-23-12/h1-4,6,8-11H,5,7H2,(H,21,23)
InChIKeyANOYTDCUAGQJAF-UHFFFAOYSA-N
MW391.82 g/mol
LogP2.73
Rot. Bonds4

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

4-(2-chlorophenyl)-11-[2-(1H-imidazol-5-yl)ethyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 16653887) has the molecular formula C19H14ClN7O and a molecular weight of 391.82 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-11-[2-(1H-imidazol-5-yl)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 Name4-(2-chlorophenyl)-11-[2-(1H-imidazol-5-yl)ethyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
PubChem CID16653887
Molecular FormulaC19H14ClN7O
Molecular Weight391.82 g/mol
Exact Mass391.09
IUPAC Name4-(2-chlorophenyl)-11-[2-(1H-imidazol-5-yl)ethyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESO=c1c2cnc3nc(-c4ccccc4Cl)nn3c2ccn1CCc1cnc[nH]1
InChIInChI=1S/C19H14ClN7O/c20-15-4-2-1-3-13(15)17-24-19-22-10-14-16(27(19)25-17)6-8-26(18(14)28)7-5-12-9-21-11-23-12/h1-4,6,8-11H,5,7H2,(H,21,23)
InChIKeyANOYTDCUAGQJAF-UHFFFAOYSA-N
XLogP2.73
TPSA93.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.82
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-(2-chlorophenyl)-11-[2-(1H-imidazol-5-yl)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 4-(2-chlorophenyl)-11-[2-(1H-imidazol-5-yl)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 4-(2-chlorophenyl)-11-[2-(1H-imidazol-5-yl)ethyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 16653887) is 4-(2-chlorophenyl)-11-[2-(1H-imidazol-5-yl)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 4-(2-chlorophenyl)-11-[2-(1H-imidazol-5-yl)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 4-(2-chlorophenyl)-11-[2-(1H-imidazol-5-yl)ethyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is O=c1c2cnc3nc(-c4ccccc4Cl)nn3c2ccn1CCc1cnc[nH]1.
What is the InChIKey of 4-(2-chlorophenyl)-11-[2-(1H-imidazol-5-yl)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 ANOYTDCUAGQJAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN7O/c20-15-4-2-1-3-13(15)17-24-19-22-10-14-16(27(19)25-17)6-8-26(18(14)28)7-5-12-9-21-11-23-12/h1-4,6,8-11H,5,7H2,(H,21,23).
What are the key properties of 4-(2-chlorophenyl)-11-[2-(1H-imidazol-5-yl)ethyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
4-(2-chlorophenyl)-11-[2-(1H-imidazol-5-yl)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 391.82 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-11-[2-(1H-imidazol-5-yl)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 16653887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).