1-[(4-methylcyclohepta-1,3,6-trien-1-yl)methyl]azepan-2-one

C15H21NO — CID 142801587

IUPAC1-[(4-methylcyclohepta-1,3,6-trien-1-yl)methyl]azepan-2-one
SMILESCC1=CC=C(CN2CCCCCC2=O)C=CC1
InChIInChI=1S/C15H21NO/c1-13-6-5-7-14(10-9-13)12-16-11-4-2-3-8-15(16)17/h5,7,9-10H,2-4,6,8,11-12H2,1H3
InChIKeyOGWUWCBDLXDAAI-UHFFFAOYSA-N
MW231.34 g/mol
LogP3.22
Rot. Bonds2

About 1-[(4-methylcyclohepta-1,3,6-trien-1-yl)methyl]azepan-2-one

1-[(4-methylcyclohepta-1,3,6-trien-1-yl)methyl]azepan-2-one (PubChem CID 142801587) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is 1-[(4-methylcyclohepta-1,3,6-trien-1-yl)methyl]azepan-2-one.

Molecular Properties

Compound Name1-[(4-methylcyclohepta-1,3,6-trien-1-yl)methyl]azepan-2-one
PubChem CID142801587
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Name1-[(4-methylcyclohepta-1,3,6-trien-1-yl)methyl]azepan-2-one
SMILESCC1=CC=C(CN2CCCCCC2=O)C=CC1
InChIInChI=1S/C15H21NO/c1-13-6-5-7-14(10-9-13)12-16-11-4-2-3-8-15(16)17/h5,7,9-10H,2-4,6,8,11-12H2,1H3
InChIKeyOGWUWCBDLXDAAI-UHFFFAOYSA-N
XLogP3.22
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-Geranylazacycloheptan-2-one
CID 6441192
1-Farnesylazacycloheptan-2-one
CID 6442886
N-farnesylazepan-2-one
CID 184182
Azepan-1-yl-(6-fluoro-2-methylcyclohepta-1,3,5-trien-1-yl)methanone
CID 129084388
N-ethyl-2-(4-fluorocyclohepta-1,3,5-trien-1-yl)-N-methylacetamide
CID 142910900
1-[(2E,4E)-5-fluoro-2-[(Z)-prop-1-enyl]hexa-2,4-dienyl]azepan-2-one
CID 143232910
1-[(2E)-3,7-Dimethylocta-2,6-dien-1-YL]azepan-2-one
CID 164048
1-(3,7,11,15-Tetramethylhexadeca-2,6,10,14-tetraen-1-yl)azepan-2-one
CID 53440371
N-(3,7,11,15-Tetramethyl-2,6,10,14-hexadecatetraen-1-YL)-epsilon-caprolactam
CID 66601778
1-(Octa-2,7-dien-1-yl)azepan-2-one
CID 86158665
1-[(2E,4E)-5-fluoro-2-[(E)-2-fluoroprop-1-enyl]penta-2,4-dienyl]azepan-2-one
CID 143232912
1-[(4Z,6E)-6-fluoronona-4,6,8-trienyl]azepan-2-one
CID 143232924

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylcyclohepta-1,3,6-trien-1-yl)methyl]azepan-2-one?
The IUPAC name of 1-[(4-methylcyclohepta-1,3,6-trien-1-yl)methyl]azepan-2-one (CID 142801587) is 1-[(4-methylcyclohepta-1,3,6-trien-1-yl)methyl]azepan-2-one.
What is the SMILES notation for 1-[(4-methylcyclohepta-1,3,6-trien-1-yl)methyl]azepan-2-one?
The canonical SMILES for 1-[(4-methylcyclohepta-1,3,6-trien-1-yl)methyl]azepan-2-one is CC1=CC=C(CN2CCCCCC2=O)C=CC1.
What is the InChIKey of 1-[(4-methylcyclohepta-1,3,6-trien-1-yl)methyl]azepan-2-one?
The InChIKey is OGWUWCBDLXDAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO/c1-13-6-5-7-14(10-9-13)12-16-11-4-2-3-8-15(16)17/h5,7,9-10H,2-4,6,8,11-12H2,1H3.
What are the key properties of 1-[(4-methylcyclohepta-1,3,6-trien-1-yl)methyl]azepan-2-one?
1-[(4-methylcyclohepta-1,3,6-trien-1-yl)methyl]azepan-2-one has a molecular weight of 231.34 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylcyclohepta-1,3,6-trien-1-yl)methyl]azepan-2-one is sourced from PubChem (CID 142801587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).