8-fluoro-2-methyl-9a-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]-1,3,4,4a,8,9-hexahydrocyclohepta[c]pyridin-7-one

C19H26FNO — CID 143108579

IUPAC8-fluoro-2-methyl-9a-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]-1,3,4,4a,8,9-hexahydrocyclohepta[c]pyridin-7-one
SMILESC=C(/C=C\C=C/C)CC12CC(F)C(=O)C=CC1CCN(C)C2
InChIInChI=1S/C19H26FNO/c1-4-5-6-7-15(2)12-19-13-17(20)18(22)9-8-16(19)10-11-21(3)14-19/h4-9,16-17H,2,10-14H2,1,3H3/b5-4-,7-6-
InChIKeyQANKDWORAYVGAY-RZSVFLSASA-N
MW303.42 g/mol
LogP3.87
Rot. Bonds4

About 8-fluoro-2-methyl-9a-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]-1,3,4,4a,8,9-hexahydrocyclohepta[c]pyridin-7-one

8-fluoro-2-methyl-9a-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]-1,3,4,4a,8,9-hexahydrocyclohepta[c]pyridin-7-one (PubChem CID 143108579) has the molecular formula C19H26FNO and a molecular weight of 303.42 g/mol. Its IUPAC name is 8-fluoro-2-methyl-9a-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]-1,3,4,4a,8,9-hexahydrocyclohepta[c]pyridin-7-one.

Molecular Properties

Compound Name8-fluoro-2-methyl-9a-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]-1,3,4,4a,8,9-hexahydrocyclohepta[c]pyridin-7-one
PubChem CID143108579
Molecular FormulaC19H26FNO
Molecular Weight303.42 g/mol
Exact Mass303.20
IUPAC Name8-fluoro-2-methyl-9a-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]-1,3,4,4a,8,9-hexahydrocyclohepta[c]pyridin-7-one
SMILESC=C(/C=C\C=C/C)CC12CC(F)C(=O)C=CC1CCN(C)C2
InChIInChI=1S/C19H26FNO/c1-4-5-6-7-15(2)12-19-13-17(20)18(22)9-8-16(19)10-11-21(3)14-19/h4-9,16-17H,2,10-14H2,1,3H3/b5-4-,7-6-
InChIKeyQANKDWORAYVGAY-RZSVFLSASA-N
XLogP3.87
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.42
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 8-fluoro-2-methyl-9a-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]-1,3,4,4a,8,9-hexahydrocyclohepta[c]pyridin-7-one with MolForge

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Related Compounds

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CID 145514914
1-(4,5-Dimethylcyclohexa-1,3-dien-1-yl)-4-[4-[3-(1-methylpiperidin-4-yl)propyl]-2-(trifluoromethyl)cyclohex-2-en-1-yl]butan-1-one
CID 163452091
1-[4-[(5S)-4-fluoro-5-methylcyclohepta-1,3-dien-1-yl]-1-methylpiperidin-4-yl]ethanone
CID 173750206
1-[(4S)-6-fluoro-4-heptan-4-ylcyclohexa-1,5-dien-1-yl]-2,3-dimethyl-3-(1-methyl-2,6-dimethylidenepiperidin-3-yl)butan-1-one
CID 174244097
2-(1-Methylpiperidin-4-yl)cyclohepta-2,4,6-trien-1-one
CID 44382755
6-Hexyl-3-[5-(1-methylpiperidin-1-ium-1-yl)pentyl]cyclohexa-2,4-dien-1-one iodide
CID 20262526
1-[3-(1-Methylpiperidin-4-yl)cyclobuten-1-yl]ethanone
CID 88960363
4,8-Dimethyl-1-(1-propylpiperidin-4-yl)-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,5,7,9-tetraen-2-one
CID 91220159
(E)-7-(4-hepta-1,3,5-trien-3-ylpiperidin-4-yl)-5-methylhept-2-en-4-one
CID 123398182
1-[2-(Cyclopropylmethyl)-7-methyl-6-(2-methylprop-1-enyl)-2-azabicyclo[3.3.1]non-6-en-5-yl]but-3-en-2-one
CID 123780446
1-(1-Tert-butyl-4,4-dimethyl-2,3-dihydropyridin-5-yl)-5-cyclohepta-1,4,6-trien-1-yl-2,4-dimethylpentan-1-one
CID 123873395

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-2-methyl-9a-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]-1,3,4,4a,8,9-hexahydrocyclohepta[c]pyridin-7-one?
The IUPAC name of 8-fluoro-2-methyl-9a-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]-1,3,4,4a,8,9-hexahydrocyclohepta[c]pyridin-7-one (CID 143108579) is 8-fluoro-2-methyl-9a-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]-1,3,4,4a,8,9-hexahydrocyclohepta[c]pyridin-7-one.
What is the SMILES notation for 8-fluoro-2-methyl-9a-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]-1,3,4,4a,8,9-hexahydrocyclohepta[c]pyridin-7-one?
The canonical SMILES for 8-fluoro-2-methyl-9a-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]-1,3,4,4a,8,9-hexahydrocyclohepta[c]pyridin-7-one is C=C(/C=C\C=C/C)CC12CC(F)C(=O)C=CC1CCN(C)C2.
What is the InChIKey of 8-fluoro-2-methyl-9a-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]-1,3,4,4a,8,9-hexahydrocyclohepta[c]pyridin-7-one?
The InChIKey is QANKDWORAYVGAY-RZSVFLSASA-N. The full InChI is InChI=1S/C19H26FNO/c1-4-5-6-7-15(2)12-19-13-17(20)18(22)9-8-16(19)10-11-21(3)14-19/h4-9,16-17H,2,10-14H2,1,3H3/b5-4-,7-6-.
What are the key properties of 8-fluoro-2-methyl-9a-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]-1,3,4,4a,8,9-hexahydrocyclohepta[c]pyridin-7-one?
8-fluoro-2-methyl-9a-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]-1,3,4,4a,8,9-hexahydrocyclohepta[c]pyridin-7-one has a molecular weight of 303.42 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-2-methyl-9a-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]-1,3,4,4a,8,9-hexahydrocyclohepta[c]pyridin-7-one is sourced from PubChem (CID 143108579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).