12-methyl-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-one

C21H15NO — CID 15980956

IUPAC12-methyl-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-one
SMILESCc1cccc2c(=O)c3cc(-c4ccccc4)cnc3ccc12
InChIInChI=1S/C21H15NO/c1-14-6-5-9-18-17(14)10-11-20-19(21(18)23)12-16(13-22-20)15-7-3-2-4-8-15/h2-13H,1H3
InChIKeyMQZDVTHSMZVBIM-UHFFFAOYSA-N
MW297.36 g/mol
LogP4.72
Rot. Bonds1

About 12-methyl-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-one

12-methyl-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-one (PubChem CID 15980956) has the molecular formula C21H15NO and a molecular weight of 297.36 g/mol. Its IUPAC name is 12-methyl-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-one.

Molecular Properties

Compound Name12-methyl-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-one
PubChem CID15980956
Molecular FormulaC21H15NO
Molecular Weight297.36 g/mol
Exact Mass297.12
IUPAC Name12-methyl-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-one
SMILESCc1cccc2c(=O)c3cc(-c4ccccc4)cnc3ccc12
InChIInChI=1S/C21H15NO/c1-14-6-5-9-18-17(14)10-11-20-19(21(18)23)12-16(13-22-20)15-7-3-2-4-8-15/h2-13H,1H3
InChIKeyMQZDVTHSMZVBIM-UHFFFAOYSA-N
XLogP4.72
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 12-methyl-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-one?
The IUPAC name of 12-methyl-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-one (CID 15980956) is 12-methyl-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-one.
What is the SMILES notation for 12-methyl-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-one?
The canonical SMILES for 12-methyl-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-one is Cc1cccc2c(=O)c3cc(-c4ccccc4)cnc3ccc12.
What is the InChIKey of 12-methyl-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-one?
The InChIKey is MQZDVTHSMZVBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO/c1-14-6-5-9-18-17(14)10-11-20-19(21(18)23)12-16(13-22-20)15-7-3-2-4-8-15/h2-13H,1H3.
What are the key properties of 12-methyl-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-one?
12-methyl-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-one has a molecular weight of 297.36 g/mol, XLogP of 4.72, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methyl-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-2-one is sourced from PubChem (CID 15980956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).