1,8-dichloro-17-phenyl-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

C22H13Cl2N3O2 — CID 139254776

IUPAC1,8-dichloro-17-phenyl-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESO=c1n(-c2ccccc2)c(=O)n2n1C1(Cl)c3ccccc3C2(Cl)c2ccccc21
InChIInChI=1S/C22H13Cl2N3O2/c23-21-15-10-4-5-11-16(15)22(24,18-13-7-6-12-17(18)21)27-20(29)25(19(28)26(21)27)14-8-2-1-3-9-14/h1-13H
InChIKeyUAJUHOMSUCOKQQ-UHFFFAOYSA-N
MW422.27 g/mol
LogP3.40
Rot. Bonds1

About 1,8-dichloro-17-phenyl-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

1,8-dichloro-17-phenyl-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 139254776) has the molecular formula C22H13Cl2N3O2 and a molecular weight of 422.27 g/mol. Its IUPAC name is 1,8-dichloro-17-phenyl-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.

Molecular Properties

Compound Name1,8-dichloro-17-phenyl-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
PubChem CID139254776
Molecular FormulaC22H13Cl2N3O2
Molecular Weight422.27 g/mol
Exact Mass421.04
IUPAC Name1,8-dichloro-17-phenyl-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESO=c1n(-c2ccccc2)c(=O)n2n1C1(Cl)c3ccccc3C2(Cl)c2ccccc21
InChIInChI=1S/C22H13Cl2N3O2/c23-21-15-10-4-5-11-16(15)22(24,18-13-7-6-12-17(18)21)27-20(29)25(19(28)26(21)27)14-8-2-1-3-9-14/h1-13H
InChIKeyUAJUHOMSUCOKQQ-UHFFFAOYSA-N
XLogP3.40
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.27
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 1,8-dichloro-17-phenyl-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

17-Phenyl-15,17,19-triazapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 2844431
1,8-Dimethyl-17-phenyl-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 101952498
1,8,17-Triphenyl-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 101952499
17-[2,6-Di(propan-2-yl)phenyl]-1,8-dimethyl-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 101952500
17-[2,6-Di(propan-2-yl)phenyl]-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 101952501
1-Chloro-17-phenyl-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 139242462
1,17-Diphenyl-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 139242463
1,8-Diethyl-17-phenyl-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 139242465
1-Methyl-17-phenyl-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 139254775
4,11-Dimethyl-17-phenyl-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione
CID 164669545
1-(4,4-Dimethylpentyl)-17-phenyl-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 59821336
17-[4-(Dimethylamino)phenyl]-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 156256797

Frequently Asked Questions

What is the IUPAC name of 1,8-dichloro-17-phenyl-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The IUPAC name of 1,8-dichloro-17-phenyl-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 139254776) is 1,8-dichloro-17-phenyl-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.
What is the SMILES notation for 1,8-dichloro-17-phenyl-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The canonical SMILES for 1,8-dichloro-17-phenyl-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is O=c1n(-c2ccccc2)c(=O)n2n1C1(Cl)c3ccccc3C2(Cl)c2ccccc21.
What is the InChIKey of 1,8-dichloro-17-phenyl-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The InChIKey is UAJUHOMSUCOKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13Cl2N3O2/c23-21-15-10-4-5-11-16(15)22(24,18-13-7-6-12-17(18)21)27-20(29)25(19(28)26(21)27)14-8-2-1-3-9-14/h1-13H.
What are the key properties of 1,8-dichloro-17-phenyl-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
1,8-dichloro-17-phenyl-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione has a molecular weight of 422.27 g/mol, XLogP of 3.40, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dichloro-17-phenyl-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is sourced from PubChem (CID 139254776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).