(1Z,5Z,7E)-2-(4-chlorophenyl)-9-ethyl-5,8-dimethyl-3,6,7-triazabicyclo[9.4.0]pentadeca-1,3,5,7-tetraen-14-one

C22H26ClN3O — CID 123549994

IUPAC(1Z,5Z,7E)-2-(4-chlorophenyl)-9-ethyl-5,8-dimethyl-3,6,7-triazabicyclo[9.4.0]pentadeca-1,3,5,7-tetraen-14-one
SMILESCCC1CC2CCC(=O)C/C2=C(c2ccc(Cl)cc2)/N=C/C(C)=N\N=C\1C
InChIInChI=1S/C22H26ClN3O/c1-4-16-11-18-7-10-20(27)12-21(18)22(17-5-8-19(23)9-6-17)24-13-14(2)25-26-15(16)3/h5-6,8-9,13,16,18H,4,7,10-12H2,1-3H3/b22-21-,24-13+,25-14-,26-15+
InChIKeyLEOJSAYMSYNUEX-UWPGMNQNSA-N
MW383.92 g/mol
LogP5.76
Rot. Bonds2

About (1Z,5Z,7E)-2-(4-chlorophenyl)-9-ethyl-5,8-dimethyl-3,6,7-triazabicyclo[9.4.0]pentadeca-1,3,5,7-tetraen-14-one

(1Z,5Z,7E)-2-(4-chlorophenyl)-9-ethyl-5,8-dimethyl-3,6,7-triazabicyclo[9.4.0]pentadeca-1,3,5,7-tetraen-14-one (PubChem CID 123549994) has the molecular formula C22H26ClN3O and a molecular weight of 383.92 g/mol. Its IUPAC name is (1Z,5Z,7E)-2-(4-chlorophenyl)-9-ethyl-5,8-dimethyl-3,6,7-triazabicyclo[9.4.0]pentadeca-1,3,5,7-tetraen-14-one.

Molecular Properties

Compound Name(1Z,5Z,7E)-2-(4-chlorophenyl)-9-ethyl-5,8-dimethyl-3,6,7-triazabicyclo[9.4.0]pentadeca-1,3,5,7-tetraen-14-one
PubChem CID123549994
Molecular FormulaC22H26ClN3O
Molecular Weight383.92 g/mol
Exact Mass383.18
IUPAC Name(1Z,5Z,7E)-2-(4-chlorophenyl)-9-ethyl-5,8-dimethyl-3,6,7-triazabicyclo[9.4.0]pentadeca-1,3,5,7-tetraen-14-one
SMILESCCC1CC2CCC(=O)C/C2=C(c2ccc(Cl)cc2)/N=C/C(C)=N\N=C\1C
InChIInChI=1S/C22H26ClN3O/c1-4-16-11-18-7-10-20(27)12-21(18)22(17-5-8-19(23)9-6-17)24-13-14(2)25-26-15(16)3/h5-6,8-9,13,16,18H,4,7,10-12H2,1-3H3/b22-21-,24-13+,25-14-,26-15+
InChIKeyLEOJSAYMSYNUEX-UWPGMNQNSA-N
XLogP5.76
TPSA54.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.92
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1Z,5Z,7E)-2-(4-chlorophenyl)-9-ethyl-5,8-dimethyl-3,6,7-triazabicyclo[9.4.0]pentadeca-1,3,5,7-tetraen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1Z,5Z,7E)-2-(4-chlorophenyl)-9-ethyl-5,8-dimethyl-3,6,7-triazabicyclo[9.4.0]pentadeca-1,3,5,7-tetraen-14-one?
The IUPAC name of (1Z,5Z,7E)-2-(4-chlorophenyl)-9-ethyl-5,8-dimethyl-3,6,7-triazabicyclo[9.4.0]pentadeca-1,3,5,7-tetraen-14-one (CID 123549994) is (1Z,5Z,7E)-2-(4-chlorophenyl)-9-ethyl-5,8-dimethyl-3,6,7-triazabicyclo[9.4.0]pentadeca-1,3,5,7-tetraen-14-one.
What is the SMILES notation for (1Z,5Z,7E)-2-(4-chlorophenyl)-9-ethyl-5,8-dimethyl-3,6,7-triazabicyclo[9.4.0]pentadeca-1,3,5,7-tetraen-14-one?
The canonical SMILES for (1Z,5Z,7E)-2-(4-chlorophenyl)-9-ethyl-5,8-dimethyl-3,6,7-triazabicyclo[9.4.0]pentadeca-1,3,5,7-tetraen-14-one is CCC1CC2CCC(=O)C/C2=C(c2ccc(Cl)cc2)/N=C/C(C)=N\N=C\1C.
What is the InChIKey of (1Z,5Z,7E)-2-(4-chlorophenyl)-9-ethyl-5,8-dimethyl-3,6,7-triazabicyclo[9.4.0]pentadeca-1,3,5,7-tetraen-14-one?
The InChIKey is LEOJSAYMSYNUEX-UWPGMNQNSA-N. The full InChI is InChI=1S/C22H26ClN3O/c1-4-16-11-18-7-10-20(27)12-21(18)22(17-5-8-19(23)9-6-17)24-13-14(2)25-26-15(16)3/h5-6,8-9,13,16,18H,4,7,10-12H2,1-3H3/b22-21-,24-13+,25-14-,26-15+.
What are the key properties of (1Z,5Z,7E)-2-(4-chlorophenyl)-9-ethyl-5,8-dimethyl-3,6,7-triazabicyclo[9.4.0]pentadeca-1,3,5,7-tetraen-14-one?
(1Z,5Z,7E)-2-(4-chlorophenyl)-9-ethyl-5,8-dimethyl-3,6,7-triazabicyclo[9.4.0]pentadeca-1,3,5,7-tetraen-14-one has a molecular weight of 383.92 g/mol, XLogP of 5.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,5Z,7E)-2-(4-chlorophenyl)-9-ethyl-5,8-dimethyl-3,6,7-triazabicyclo[9.4.0]pentadeca-1,3,5,7-tetraen-14-one is sourced from PubChem (CID 123549994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).