12-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20)-hexaen-14-one

C19H19N3O — CID 135703738

IUPAC12-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20)-hexaen-14-one
SMILESCC1Cc2c([nH]c3ccccc23)-c2nc3c(c(=O)n21)CCCC3
InChIInChI=1S/C19H19N3O/c1-11-10-14-12-6-2-4-8-15(12)20-17(14)18-21-16-9-5-3-7-13(16)19(23)22(11)18/h2,4,6,8,11,20H,3,5,7,9-10H2,1H3
InChIKeyIOVKYFWVCBOZTL-UHFFFAOYSA-N
MW305.38 g/mol
LogP3.39
Rot. Bonds

About 12-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20)-hexaen-14-one

12-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20)-hexaen-14-one (PubChem CID 135703738) has the molecular formula C19H19N3O and a molecular weight of 305.38 g/mol. Its IUPAC name is 12-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20)-hexaen-14-one.

Molecular Properties

Compound Name12-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20)-hexaen-14-one
PubChem CID135703738
Molecular FormulaC19H19N3O
Molecular Weight305.38 g/mol
Exact Mass305.15
IUPAC Name12-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20)-hexaen-14-one
SMILESCC1Cc2c([nH]c3ccccc23)-c2nc3c(c(=O)n21)CCCC3
InChIInChI=1S/C19H19N3O/c1-11-10-14-12-6-2-4-8-15(12)20-17(14)18-21-16-9-5-3-7-13(16)19(23)22(11)18/h2,4,6,8,11,20H,3,5,7,9-10H2,1H3
InChIKeyIOVKYFWVCBOZTL-UHFFFAOYSA-N
XLogP3.39
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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3,12,13,21-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one
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Frequently Asked Questions

What is the IUPAC name of 12-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20)-hexaen-14-one?
The IUPAC name of 12-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20)-hexaen-14-one (CID 135703738) is 12-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20)-hexaen-14-one.
What is the SMILES notation for 12-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20)-hexaen-14-one?
The canonical SMILES for 12-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20)-hexaen-14-one is CC1Cc2c([nH]c3ccccc23)-c2nc3c(c(=O)n21)CCCC3.
What is the InChIKey of 12-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20)-hexaen-14-one?
The InChIKey is IOVKYFWVCBOZTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O/c1-11-10-14-12-6-2-4-8-15(12)20-17(14)18-21-16-9-5-3-7-13(16)19(23)22(11)18/h2,4,6,8,11,20H,3,5,7,9-10H2,1H3.
What are the key properties of 12-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20)-hexaen-14-one?
12-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20)-hexaen-14-one has a molecular weight of 305.38 g/mol, XLogP of 3.39, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20)-hexaen-14-one is sourced from PubChem (CID 135703738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).