5-methyl-19-oxa-3,7,13-triazapentacyclo[14.2.1.02,15.03,8.09,14]nonadeca-2(15),4,7,9(14),10,12-hexaen-6-one

C16H13N3O2 — CID 90254126

IUPAC5-methyl-19-oxa-3,7,13-triazapentacyclo[14.2.1.02,15.03,8.09,14]nonadeca-2(15),4,7,9(14),10,12-hexaen-6-one
SMILESCc1cn2c3c(c4ncccc4c2nc1=O)C1CCC3O1
InChIInChI=1S/C16H13N3O2/c1-8-7-19-14-11-5-4-10(21-11)12(14)13-9(3-2-6-17-13)15(19)18-16(8)20/h2-3,6-7,10-11H,4-5H2,1H3
InChIKeyICSIRWGGFIZEJH-UHFFFAOYSA-N
MW279.30 g/mol
LogP2.46
Rot. Bonds

About 5-methyl-19-oxa-3,7,13-triazapentacyclo[14.2.1.02,15.03,8.09,14]nonadeca-2(15),4,7,9(14),10,12-hexaen-6-one

5-methyl-19-oxa-3,7,13-triazapentacyclo[14.2.1.02,15.03,8.09,14]nonadeca-2(15),4,7,9(14),10,12-hexaen-6-one (PubChem CID 90254126) has the molecular formula C16H13N3O2 and a molecular weight of 279.30 g/mol. Its IUPAC name is 5-methyl-19-oxa-3,7,13-triazapentacyclo[14.2.1.02,15.03,8.09,14]nonadeca-2(15),4,7,9(14),10,12-hexaen-6-one.

Molecular Properties

Compound Name5-methyl-19-oxa-3,7,13-triazapentacyclo[14.2.1.02,15.03,8.09,14]nonadeca-2(15),4,7,9(14),10,12-hexaen-6-one
PubChem CID90254126
Molecular FormulaC16H13N3O2
Molecular Weight279.30 g/mol
Exact Mass279.10
IUPAC Name5-methyl-19-oxa-3,7,13-triazapentacyclo[14.2.1.02,15.03,8.09,14]nonadeca-2(15),4,7,9(14),10,12-hexaen-6-one
SMILESCc1cn2c3c(c4ncccc4c2nc1=O)C1CCC3O1
InChIInChI=1S/C16H13N3O2/c1-8-7-19-14-11-5-4-10(21-11)12(14)13-9(3-2-6-17-13)15(19)18-16(8)20/h2-3,6-7,10-11H,4-5H2,1H3
InChIKeyICSIRWGGFIZEJH-UHFFFAOYSA-N
XLogP2.46
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-19-oxa-3,7,13-triazapentacyclo[14.2.1.02,15.03,8.09,14]nonadeca-2(15),4,7,9(14),10,12-hexaen-6-one?
The IUPAC name of 5-methyl-19-oxa-3,7,13-triazapentacyclo[14.2.1.02,15.03,8.09,14]nonadeca-2(15),4,7,9(14),10,12-hexaen-6-one (CID 90254126) is 5-methyl-19-oxa-3,7,13-triazapentacyclo[14.2.1.02,15.03,8.09,14]nonadeca-2(15),4,7,9(14),10,12-hexaen-6-one.
What is the SMILES notation for 5-methyl-19-oxa-3,7,13-triazapentacyclo[14.2.1.02,15.03,8.09,14]nonadeca-2(15),4,7,9(14),10,12-hexaen-6-one?
The canonical SMILES for 5-methyl-19-oxa-3,7,13-triazapentacyclo[14.2.1.02,15.03,8.09,14]nonadeca-2(15),4,7,9(14),10,12-hexaen-6-one is Cc1cn2c3c(c4ncccc4c2nc1=O)C1CCC3O1.
What is the InChIKey of 5-methyl-19-oxa-3,7,13-triazapentacyclo[14.2.1.02,15.03,8.09,14]nonadeca-2(15),4,7,9(14),10,12-hexaen-6-one?
The InChIKey is ICSIRWGGFIZEJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2/c1-8-7-19-14-11-5-4-10(21-11)12(14)13-9(3-2-6-17-13)15(19)18-16(8)20/h2-3,6-7,10-11H,4-5H2,1H3.
What are the key properties of 5-methyl-19-oxa-3,7,13-triazapentacyclo[14.2.1.02,15.03,8.09,14]nonadeca-2(15),4,7,9(14),10,12-hexaen-6-one?
5-methyl-19-oxa-3,7,13-triazapentacyclo[14.2.1.02,15.03,8.09,14]nonadeca-2(15),4,7,9(14),10,12-hexaen-6-one has a molecular weight of 279.30 g/mol, XLogP of 2.46, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-19-oxa-3,7,13-triazapentacyclo[14.2.1.02,15.03,8.09,14]nonadeca-2(15),4,7,9(14),10,12-hexaen-6-one is sourced from PubChem (CID 90254126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).