6-(1-azabicyclo[2.2.2]octan-3-yl)-2-(4-chlorophenyl)-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one

C22H21ClN4O — CID 44539638

IUPAC6-(1-azabicyclo[2.2.2]octan-3-yl)-2-(4-chlorophenyl)-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one
SMILESO=C1c2cccc3c2c(nn3-c2ccc(Cl)cc2)CN1C1CN2CCC1CC2
InChIInChI=1S/C22H21ClN4O/c23-15-4-6-16(7-5-15)27-19-3-1-2-17-21(19)18(24-27)12-26(22(17)28)20-13-25-10-8-14(20)9-11-25/h1-7,14,20H,8-13H2
InChIKeyOGOFEMIUXRBJCL-UHFFFAOYSA-N
MW392.89 g/mol
LogP3.73
Rot. Bonds2

About 6-(1-azabicyclo[2.2.2]octan-3-yl)-2-(4-chlorophenyl)-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one

6-(1-azabicyclo[2.2.2]octan-3-yl)-2-(4-chlorophenyl)-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one (PubChem CID 44539638) has the molecular formula C22H21ClN4O and a molecular weight of 392.89 g/mol. Its IUPAC name is 6-(1-azabicyclo[2.2.2]octan-3-yl)-2-(4-chlorophenyl)-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one.

Molecular Properties

Compound Name6-(1-azabicyclo[2.2.2]octan-3-yl)-2-(4-chlorophenyl)-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one
PubChem CID44539638
Molecular FormulaC22H21ClN4O
Molecular Weight392.89 g/mol
Exact Mass392.14
IUPAC Name6-(1-azabicyclo[2.2.2]octan-3-yl)-2-(4-chlorophenyl)-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one
SMILESO=C1c2cccc3c2c(nn3-c2ccc(Cl)cc2)CN1C1CN2CCC1CC2
InChIInChI=1S/C22H21ClN4O/c23-15-4-6-16(7-5-15)27-19-3-1-2-17-21(19)18(24-27)12-26(22(17)28)20-13-25-10-8-14(20)9-11-25/h1-7,14,20H,8-13H2
InChIKeyOGOFEMIUXRBJCL-UHFFFAOYSA-N
XLogP3.73
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.89
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-(1-azabicyclo[2.2.2]octan-3-yl)-2-(4-chlorophenyl)-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(1-azabicyclo[2.2.2]octan-3-yl)-2-(4-chlorophenyl)-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one?
The IUPAC name of 6-(1-azabicyclo[2.2.2]octan-3-yl)-2-(4-chlorophenyl)-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one (CID 44539638) is 6-(1-azabicyclo[2.2.2]octan-3-yl)-2-(4-chlorophenyl)-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one.
What is the SMILES notation for 6-(1-azabicyclo[2.2.2]octan-3-yl)-2-(4-chlorophenyl)-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one?
The canonical SMILES for 6-(1-azabicyclo[2.2.2]octan-3-yl)-2-(4-chlorophenyl)-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one is O=C1c2cccc3c2c(nn3-c2ccc(Cl)cc2)CN1C1CN2CCC1CC2.
What is the InChIKey of 6-(1-azabicyclo[2.2.2]octan-3-yl)-2-(4-chlorophenyl)-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one?
The InChIKey is OGOFEMIUXRBJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O/c23-15-4-6-16(7-5-15)27-19-3-1-2-17-21(19)18(24-27)12-26(22(17)28)20-13-25-10-8-14(20)9-11-25/h1-7,14,20H,8-13H2.
What are the key properties of 6-(1-azabicyclo[2.2.2]octan-3-yl)-2-(4-chlorophenyl)-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one?
6-(1-azabicyclo[2.2.2]octan-3-yl)-2-(4-chlorophenyl)-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one has a molecular weight of 392.89 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-azabicyclo[2.2.2]octan-3-yl)-2-(4-chlorophenyl)-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one is sourced from PubChem (CID 44539638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).