3-methyl-3,10-diazatetracyclo[10.3.1.02,11.04,9]hexadeca-4,6,8-trien-16-one

C15H18N2O — CID 12514136

IUPAC3-methyl-3,10-diazatetracyclo[10.3.1.02,11.04,9]hexadeca-4,6,8-trien-16-one
SMILESCN1c2ccccc2NC2C3CCCC(C3=O)C21
InChIInChI=1S/C15H18N2O/c1-17-12-8-3-2-7-11(12)16-13-9-5-4-6-10(14(13)17)15(9)18/h2-3,7-10,13-14,16H,4-6H2,1H3
InChIKeyGBMLLOQZILMMLO-UHFFFAOYSA-N
MW242.32 g/mol
LogP2.28
Rot. Bonds

About 3-methyl-3,10-diazatetracyclo[10.3.1.02,11.04,9]hexadeca-4,6,8-trien-16-one

3-methyl-3,10-diazatetracyclo[10.3.1.02,11.04,9]hexadeca-4,6,8-trien-16-one (PubChem CID 12514136) has the molecular formula C15H18N2O and a molecular weight of 242.32 g/mol. Its IUPAC name is 3-methyl-3,10-diazatetracyclo[10.3.1.02,11.04,9]hexadeca-4,6,8-trien-16-one.

Molecular Properties

Compound Name3-methyl-3,10-diazatetracyclo[10.3.1.02,11.04,9]hexadeca-4,6,8-trien-16-one
PubChem CID12514136
Molecular FormulaC15H18N2O
Molecular Weight242.32 g/mol
Exact Mass242.14
IUPAC Name3-methyl-3,10-diazatetracyclo[10.3.1.02,11.04,9]hexadeca-4,6,8-trien-16-one
SMILESCN1c2ccccc2NC2C3CCCC(C3=O)C21
InChIInChI=1S/C15H18N2O/c1-17-12-8-3-2-7-11(12)16-13-9-5-4-6-10(14(13)17)15(9)18/h2-3,7-10,13-14,16H,4-6H2,1H3
InChIKeyGBMLLOQZILMMLO-UHFFFAOYSA-N
XLogP2.28
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3,10-diazatetracyclo[10.3.1.02,11.04,9]hexadeca-4,6,8-trien-16-one?
The IUPAC name of 3-methyl-3,10-diazatetracyclo[10.3.1.02,11.04,9]hexadeca-4,6,8-trien-16-one (CID 12514136) is 3-methyl-3,10-diazatetracyclo[10.3.1.02,11.04,9]hexadeca-4,6,8-trien-16-one.
What is the SMILES notation for 3-methyl-3,10-diazatetracyclo[10.3.1.02,11.04,9]hexadeca-4,6,8-trien-16-one?
The canonical SMILES for 3-methyl-3,10-diazatetracyclo[10.3.1.02,11.04,9]hexadeca-4,6,8-trien-16-one is CN1c2ccccc2NC2C3CCCC(C3=O)C21.
What is the InChIKey of 3-methyl-3,10-diazatetracyclo[10.3.1.02,11.04,9]hexadeca-4,6,8-trien-16-one?
The InChIKey is GBMLLOQZILMMLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O/c1-17-12-8-3-2-7-11(12)16-13-9-5-4-6-10(14(13)17)15(9)18/h2-3,7-10,13-14,16H,4-6H2,1H3.
What are the key properties of 3-methyl-3,10-diazatetracyclo[10.3.1.02,11.04,9]hexadeca-4,6,8-trien-16-one?
3-methyl-3,10-diazatetracyclo[10.3.1.02,11.04,9]hexadeca-4,6,8-trien-16-one has a molecular weight of 242.32 g/mol, XLogP of 2.28, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3,10-diazatetracyclo[10.3.1.02,11.04,9]hexadeca-4,6,8-trien-16-one is sourced from PubChem (CID 12514136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).