13-methyl-15-phenyl-8-oxa-14,15,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,13,16-heptaen-9-one

C20H13N3O2 — CID 164668894

IUPAC13-methyl-15-phenyl-8-oxa-14,15,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,13,16-heptaen-9-one
SMILESCc1nn(-c2ccccc2)c2nc3c(cc12)c(=O)oc1ccccc13
InChIInChI=1S/C20H13N3O2/c1-12-15-11-16-18(14-9-5-6-10-17(14)25-20(16)24)21-19(15)23(22-12)13-7-3-2-4-8-13/h2-11H,1H3
InChIKeyJMYBSHBNMQPZKF-UHFFFAOYSA-N
MW327.34 g/mol
LogP3.99
Rot. Bonds1

About 13-methyl-15-phenyl-8-oxa-14,15,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,13,16-heptaen-9-one

13-methyl-15-phenyl-8-oxa-14,15,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,13,16-heptaen-9-one (PubChem CID 164668894) has the molecular formula C20H13N3O2 and a molecular weight of 327.34 g/mol. Its IUPAC name is 13-methyl-15-phenyl-8-oxa-14,15,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,13,16-heptaen-9-one.

Molecular Properties

Compound Name13-methyl-15-phenyl-8-oxa-14,15,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,13,16-heptaen-9-one
PubChem CID164668894
Molecular FormulaC20H13N3O2
Molecular Weight327.34 g/mol
Exact Mass327.10
IUPAC Name13-methyl-15-phenyl-8-oxa-14,15,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,13,16-heptaen-9-one
SMILESCc1nn(-c2ccccc2)c2nc3c(cc12)c(=O)oc1ccccc13
InChIInChI=1S/C20H13N3O2/c1-12-15-11-16-18(14-9-5-6-10-17(14)25-20(16)24)21-19(15)23(22-12)13-7-3-2-4-8-13/h2-11H,1H3
InChIKeyJMYBSHBNMQPZKF-UHFFFAOYSA-N
XLogP3.99
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 13-methyl-15-phenyl-8-oxa-14,15,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,13,16-heptaen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-methyl-15-phenyl-8-oxa-14,15,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,13,16-heptaen-9-one?
The IUPAC name of 13-methyl-15-phenyl-8-oxa-14,15,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,13,16-heptaen-9-one (CID 164668894) is 13-methyl-15-phenyl-8-oxa-14,15,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,13,16-heptaen-9-one.
What is the SMILES notation for 13-methyl-15-phenyl-8-oxa-14,15,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,13,16-heptaen-9-one?
The canonical SMILES for 13-methyl-15-phenyl-8-oxa-14,15,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,13,16-heptaen-9-one is Cc1nn(-c2ccccc2)c2nc3c(cc12)c(=O)oc1ccccc13.
What is the InChIKey of 13-methyl-15-phenyl-8-oxa-14,15,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,13,16-heptaen-9-one?
The InChIKey is JMYBSHBNMQPZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N3O2/c1-12-15-11-16-18(14-9-5-6-10-17(14)25-20(16)24)21-19(15)23(22-12)13-7-3-2-4-8-13/h2-11H,1H3.
What are the key properties of 13-methyl-15-phenyl-8-oxa-14,15,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,13,16-heptaen-9-one?
13-methyl-15-phenyl-8-oxa-14,15,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,13,16-heptaen-9-one has a molecular weight of 327.34 g/mol, XLogP of 3.99, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-methyl-15-phenyl-8-oxa-14,15,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,13,16-heptaen-9-one is sourced from PubChem (CID 164668894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).