16,21-dimethyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one

C20H19N3O — CID 56967936

IUPAC16,21-dimethyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one
SMILESCc1cccc2c1C(=O)N1CCc3c([nH]c4ccccc34)C1N2C
InChIInChI=1S/C20H19N3O/c1-12-6-5-9-16-17(12)20(24)23-11-10-14-13-7-3-4-8-15(13)21-18(14)19(23)22(16)2/h3-9,19,21H,10-11H2,1-2H3
InChIKeySKXIYCHENBZPQU-UHFFFAOYSA-N
MW317.39 g/mol
LogP3.62
Rot. Bonds

About 16,21-dimethyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one

16,21-dimethyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one (PubChem CID 56967936) has the molecular formula C20H19N3O and a molecular weight of 317.39 g/mol. Its IUPAC name is 16,21-dimethyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one.

Molecular Properties

Compound Name16,21-dimethyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one
PubChem CID56967936
Molecular FormulaC20H19N3O
Molecular Weight317.39 g/mol
Exact Mass317.15
IUPAC Name16,21-dimethyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one
SMILESCc1cccc2c1C(=O)N1CCc3c([nH]c4ccccc34)C1N2C
InChIInChI=1S/C20H19N3O/c1-12-6-5-9-16-17(12)20(24)23-11-10-14-13-7-3-4-8-15(13)21-18(14)19(23)22(16)2/h3-9,19,21H,10-11H2,1-2H3
InChIKeySKXIYCHENBZPQU-UHFFFAOYSA-N
XLogP3.62
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.62
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 16,21-dimethyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one with MolForge

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Related Compounds

16-fluoro-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one
CID 56967934
(1S)-16-chloro-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one
CID 129373176
(1S)-16-methoxy-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one
CID 162664349
16-methyl-21-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one
CID 122185179
21-(4-methylphenyl)-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one
CID 171356147
N-(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-17-yl)-2-sulfanylacetamide
CID 56967136
4-iodo-N-(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-17-yl)benzenesulfonamide
CID 170561065
21-but-2-ynyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one
CID 171457808
15-methyl-3,13,15-triazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4,6,8,16,18,20-heptaen-14-one
CID 155810534
21-(4-chlorophenyl)-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one
CID 171356450
ethane;2-methyl-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indol-3-one
CID 142977493
21-[[4-(trifluoromethyl)phenyl]methyl]-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one
CID 171457813

Frequently Asked Questions

What is the IUPAC name of 16,21-dimethyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one?
The IUPAC name of 16,21-dimethyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one (CID 56967936) is 16,21-dimethyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one.
What is the SMILES notation for 16,21-dimethyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one?
The canonical SMILES for 16,21-dimethyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one is Cc1cccc2c1C(=O)N1CCc3c([nH]c4ccccc34)C1N2C.
What is the InChIKey of 16,21-dimethyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one?
The InChIKey is SKXIYCHENBZPQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O/c1-12-6-5-9-16-17(12)20(24)23-11-10-14-13-7-3-4-8-15(13)21-18(14)19(23)22(16)2/h3-9,19,21H,10-11H2,1-2H3.
What are the key properties of 16,21-dimethyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one?
16,21-dimethyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one has a molecular weight of 317.39 g/mol, XLogP of 3.62, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 16,21-dimethyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one is sourced from PubChem (CID 56967936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).