azepan-1-yl-(6-fluoro-2-methylcyclohepta-1,3,5-trien-1-yl)methanone

C15H20FNO — CID 129084388

IUPACazepan-1-yl-(6-fluoro-2-methylcyclohepta-1,3,5-trien-1-yl)methanone
SMILESCC1=C(C(=O)N2CCCCCC2)CC(F)=CC=C1
InChIInChI=1S/C15H20FNO/c1-12-7-6-8-13(16)11-14(12)15(18)17-9-4-2-3-5-10-17/h6-8H,2-5,9-11H2,1H3
InChIKeyLSNOBAMOIWQIND-UHFFFAOYSA-N
MW249.33 g/mol
LogP3.52
Rot. Bonds1

About azepan-1-yl-(6-fluoro-2-methylcyclohepta-1,3,5-trien-1-yl)methanone

azepan-1-yl-(6-fluoro-2-methylcyclohepta-1,3,5-trien-1-yl)methanone (PubChem CID 129084388) has the molecular formula C15H20FNO and a molecular weight of 249.33 g/mol. Its IUPAC name is azepan-1-yl-(6-fluoro-2-methylcyclohepta-1,3,5-trien-1-yl)methanone.

Molecular Properties

Compound Nameazepan-1-yl-(6-fluoro-2-methylcyclohepta-1,3,5-trien-1-yl)methanone
PubChem CID129084388
Molecular FormulaC15H20FNO
Molecular Weight249.33 g/mol
Exact Mass249.15
IUPAC Nameazepan-1-yl-(6-fluoro-2-methylcyclohepta-1,3,5-trien-1-yl)methanone
SMILESCC1=C(C(=O)N2CCCCCC2)CC(F)=CC=C1
InChIInChI=1S/C15H20FNO/c1-12-7-6-8-13(16)11-14(12)15(18)17-9-4-2-3-5-10-17/h6-8H,2-5,9-11H2,1H3
InChIKeyLSNOBAMOIWQIND-UHFFFAOYSA-N
XLogP3.52
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(2E,4Z-Decadienoyl)hexamethleneimine
CID 46935134
(2Z)-2-[(E)-1-fluoroprop-1-enyl]-3-methyl-1-piperidin-1-ylhexa-2,5-dien-1-one
CID 129084636
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
(7-Fluoro-2-methylcyclohepta-1,3,5-trien-1-yl)-piperidin-1-ylmethanone
CID 166838506
(7-Fluoro-2-methylcyclohepta-1,3-dien-1-yl)-piperidin-1-ylmethanone
CID 166838536
5-fluoro-N,6-dimethyl-N-(2-methylpropyl)cyclohepta-1,3,5-triene-1-carboxamide
CID 142265407
N-(2-fluoroethyl)-N-methyl-4-propan-2-ylcyclohepta-1,3,5-triene-1-carboxamide
CID 142309067
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
1-[(Z,2E)-6-fluoro-2-propylidenehex-4-enyl]azepan-2-one
CID 143232937
1-[(5,6-Difluorocyclohepta-1,4,6-trien-1-yl)methyl]azepan-2-one
CID 143232960

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-(6-fluoro-2-methylcyclohepta-1,3,5-trien-1-yl)methanone?
The IUPAC name of azepan-1-yl-(6-fluoro-2-methylcyclohepta-1,3,5-trien-1-yl)methanone (CID 129084388) is azepan-1-yl-(6-fluoro-2-methylcyclohepta-1,3,5-trien-1-yl)methanone.
What is the SMILES notation for azepan-1-yl-(6-fluoro-2-methylcyclohepta-1,3,5-trien-1-yl)methanone?
The canonical SMILES for azepan-1-yl-(6-fluoro-2-methylcyclohepta-1,3,5-trien-1-yl)methanone is CC1=C(C(=O)N2CCCCCC2)CC(F)=CC=C1.
What is the InChIKey of azepan-1-yl-(6-fluoro-2-methylcyclohepta-1,3,5-trien-1-yl)methanone?
The InChIKey is LSNOBAMOIWQIND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO/c1-12-7-6-8-13(16)11-14(12)15(18)17-9-4-2-3-5-10-17/h6-8H,2-5,9-11H2,1H3.
What are the key properties of azepan-1-yl-(6-fluoro-2-methylcyclohepta-1,3,5-trien-1-yl)methanone?
azepan-1-yl-(6-fluoro-2-methylcyclohepta-1,3,5-trien-1-yl)methanone has a molecular weight of 249.33 g/mol, XLogP of 3.52, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-(6-fluoro-2-methylcyclohepta-1,3,5-trien-1-yl)methanone is sourced from PubChem (CID 129084388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).