4-methyl-4-azatricyclo[7.7.0.03,7]hexadeca-2,7-dien-5-one

C16H23NO — CID 90916315

IUPAC4-methyl-4-azatricyclo[7.7.0.03,7]hexadeca-2,7-dien-5-one
SMILESCN1C(=O)CC2=CC3CCCCCCCC3C=C21
InChIInChI=1S/C16H23NO/c1-17-15-10-13-8-6-4-2-3-5-7-12(13)9-14(15)11-16(17)18/h9-10,12-13H,2-8,11H2,1H3
InChIKeyBTTMHEBILODZPE-UHFFFAOYSA-N
MW245.37 g/mol
LogP3.65
Rot. Bonds

About 4-methyl-4-azatricyclo[7.7.0.03,7]hexadeca-2,7-dien-5-one

4-methyl-4-azatricyclo[7.7.0.03,7]hexadeca-2,7-dien-5-one (PubChem CID 90916315) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is 4-methyl-4-azatricyclo[7.7.0.03,7]hexadeca-2,7-dien-5-one.

Molecular Properties

Compound Name4-methyl-4-azatricyclo[7.7.0.03,7]hexadeca-2,7-dien-5-one
PubChem CID90916315
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name4-methyl-4-azatricyclo[7.7.0.03,7]hexadeca-2,7-dien-5-one
SMILESCN1C(=O)CC2=CC3CCCCCCCC3C=C21
InChIInChI=1S/C16H23NO/c1-17-15-10-13-8-6-4-2-3-5-7-12(13)9-14(15)11-16(17)18/h9-10,12-13H,2-8,11H2,1H3
InChIKeyBTTMHEBILODZPE-UHFFFAOYSA-N
XLogP3.65
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-azatricyclo[7.7.0.03,7]hexadeca-2,7-dien-5-one?
The IUPAC name of 4-methyl-4-azatricyclo[7.7.0.03,7]hexadeca-2,7-dien-5-one (CID 90916315) is 4-methyl-4-azatricyclo[7.7.0.03,7]hexadeca-2,7-dien-5-one.
What is the SMILES notation for 4-methyl-4-azatricyclo[7.7.0.03,7]hexadeca-2,7-dien-5-one?
The canonical SMILES for 4-methyl-4-azatricyclo[7.7.0.03,7]hexadeca-2,7-dien-5-one is CN1C(=O)CC2=CC3CCCCCCCC3C=C21.
What is the InChIKey of 4-methyl-4-azatricyclo[7.7.0.03,7]hexadeca-2,7-dien-5-one?
The InChIKey is BTTMHEBILODZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO/c1-17-15-10-13-8-6-4-2-3-5-7-12(13)9-14(15)11-16(17)18/h9-10,12-13H,2-8,11H2,1H3.
What are the key properties of 4-methyl-4-azatricyclo[7.7.0.03,7]hexadeca-2,7-dien-5-one?
4-methyl-4-azatricyclo[7.7.0.03,7]hexadeca-2,7-dien-5-one has a molecular weight of 245.37 g/mol, XLogP of 3.65, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-azatricyclo[7.7.0.03,7]hexadeca-2,7-dien-5-one is sourced from PubChem (CID 90916315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).