5-chloro-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15,17,19-heptaen-14-one

C19H16ClN3O — CID 56967253

IUPAC5-chloro-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15,17,19-heptaen-14-one
SMILESCN1c2ccccc2C(=O)N2CCc3c([nH]c4c(Cl)cccc34)C21
InChIInChI=1S/C19H16ClN3O/c1-22-15-8-3-2-5-13(15)19(24)23-10-9-12-11-6-4-7-14(20)16(11)21-17(12)18(22)23/h2-8,18,21H,9-10H2,1H3
InChIKeyQDPYSIUAVXUUKD-UHFFFAOYSA-N
MW337.81 g/mol
LogP3.97
Rot. Bonds

About 5-chloro-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15,17,19-heptaen-14-one

5-chloro-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15,17,19-heptaen-14-one (PubChem CID 56967253) has the molecular formula C19H16ClN3O and a molecular weight of 337.81 g/mol. Its IUPAC name is 5-chloro-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15,17,19-heptaen-14-one.

Molecular Properties

Compound Name5-chloro-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15,17,19-heptaen-14-one
PubChem CID56967253
Molecular FormulaC19H16ClN3O
Molecular Weight337.81 g/mol
Exact Mass337.10
IUPAC Name5-chloro-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15,17,19-heptaen-14-one
SMILESCN1c2ccccc2C(=O)N2CCc3c([nH]c4c(Cl)cccc34)C21
InChIInChI=1S/C19H16ClN3O/c1-22-15-8-3-2-5-13(15)19(24)23-10-9-12-11-6-4-7-14(20)16(11)21-17(12)18(22)23/h2-8,18,21H,9-10H2,1H3
InChIKeyQDPYSIUAVXUUKD-UHFFFAOYSA-N
XLogP3.97
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.81
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze 5-chloro-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15,17,19-heptaen-14-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-chloro-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15,17,19-heptaen-14-one?
The IUPAC name of 5-chloro-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15,17,19-heptaen-14-one (CID 56967253) is 5-chloro-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15,17,19-heptaen-14-one.
What is the SMILES notation for 5-chloro-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15,17,19-heptaen-14-one?
The canonical SMILES for 5-chloro-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15,17,19-heptaen-14-one is CN1c2ccccc2C(=O)N2CCc3c([nH]c4c(Cl)cccc34)C21.
What is the InChIKey of 5-chloro-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15,17,19-heptaen-14-one?
The InChIKey is QDPYSIUAVXUUKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O/c1-22-15-8-3-2-5-13(15)19(24)23-10-9-12-11-6-4-7-14(20)16(11)21-17(12)18(22)23/h2-8,18,21H,9-10H2,1H3.
What are the key properties of 5-chloro-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15,17,19-heptaen-14-one?
5-chloro-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15,17,19-heptaen-14-one has a molecular weight of 337.81 g/mol, XLogP of 3.97, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15,17,19-heptaen-14-one is sourced from PubChem (CID 56967253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).