6-(2-fluorocyclohexa-2,4-dien-1-yl)-2-hepta-3,5-dien-3-yl-8-methoxy-4-methyl-1,2,3,7,8,8a-hexahydroquinoline

C24H32FNO — CID 123251304

IUPAC6-(2-fluorocyclohexa-2,4-dien-1-yl)-2-hepta-3,5-dien-3-yl-8-methoxy-4-methyl-1,2,3,7,8,8a-hexahydroquinoline
SMILESCC=CC=C(CC)C1CC(C)=C2C=C(C3CC=CC=C3F)CC(OC)C2N1
InChIInChI=1S/C24H32FNO/c1-5-7-10-17(6-2)22-13-16(3)20-14-18(15-23(27-4)24(20)26-22)19-11-8-9-12-21(19)25/h5,7-10,12,14,19,22-24,26H,6,11,13,15H2,1-4H3
InChIKeyDCSNTGRRLXKMCB-UHFFFAOYSA-N
MW369.52 g/mol
LogP5.72
Rot. Bonds5

About 6-(2-fluorocyclohexa-2,4-dien-1-yl)-2-hepta-3,5-dien-3-yl-8-methoxy-4-methyl-1,2,3,7,8,8a-hexahydroquinoline

6-(2-fluorocyclohexa-2,4-dien-1-yl)-2-hepta-3,5-dien-3-yl-8-methoxy-4-methyl-1,2,3,7,8,8a-hexahydroquinoline (PubChem CID 123251304) has the molecular formula C24H32FNO and a molecular weight of 369.52 g/mol. Its IUPAC name is 6-(2-fluorocyclohexa-2,4-dien-1-yl)-2-hepta-3,5-dien-3-yl-8-methoxy-4-methyl-1,2,3,7,8,8a-hexahydroquinoline.

Molecular Properties

Compound Name6-(2-fluorocyclohexa-2,4-dien-1-yl)-2-hepta-3,5-dien-3-yl-8-methoxy-4-methyl-1,2,3,7,8,8a-hexahydroquinoline
PubChem CID123251304
Molecular FormulaC24H32FNO
Molecular Weight369.52 g/mol
Exact Mass369.25
IUPAC Name6-(2-fluorocyclohexa-2,4-dien-1-yl)-2-hepta-3,5-dien-3-yl-8-methoxy-4-methyl-1,2,3,7,8,8a-hexahydroquinoline
SMILESCC=CC=C(CC)C1CC(C)=C2C=C(C3CC=CC=C3F)CC(OC)C2N1
InChIInChI=1S/C24H32FNO/c1-5-7-10-17(6-2)22-13-16(3)20-14-18(15-23(27-4)24(20)26-22)19-11-8-9-12-21(19)25/h5,7-10,12,14,19,22-24,26H,6,11,13,15H2,1-4H3
InChIKeyDCSNTGRRLXKMCB-UHFFFAOYSA-N
XLogP5.72
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.52
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2-fluorocyclohexa-2,4-dien-1-yl)-2-hepta-3,5-dien-3-yl-8-methoxy-4-methyl-1,2,3,7,8,8a-hexahydroquinoline?
The IUPAC name of 6-(2-fluorocyclohexa-2,4-dien-1-yl)-2-hepta-3,5-dien-3-yl-8-methoxy-4-methyl-1,2,3,7,8,8a-hexahydroquinoline (CID 123251304) is 6-(2-fluorocyclohexa-2,4-dien-1-yl)-2-hepta-3,5-dien-3-yl-8-methoxy-4-methyl-1,2,3,7,8,8a-hexahydroquinoline.
What is the SMILES notation for 6-(2-fluorocyclohexa-2,4-dien-1-yl)-2-hepta-3,5-dien-3-yl-8-methoxy-4-methyl-1,2,3,7,8,8a-hexahydroquinoline?
The canonical SMILES for 6-(2-fluorocyclohexa-2,4-dien-1-yl)-2-hepta-3,5-dien-3-yl-8-methoxy-4-methyl-1,2,3,7,8,8a-hexahydroquinoline is CC=CC=C(CC)C1CC(C)=C2C=C(C3CC=CC=C3F)CC(OC)C2N1.
What is the InChIKey of 6-(2-fluorocyclohexa-2,4-dien-1-yl)-2-hepta-3,5-dien-3-yl-8-methoxy-4-methyl-1,2,3,7,8,8a-hexahydroquinoline?
The InChIKey is DCSNTGRRLXKMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FNO/c1-5-7-10-17(6-2)22-13-16(3)20-14-18(15-23(27-4)24(20)26-22)19-11-8-9-12-21(19)25/h5,7-10,12,14,19,22-24,26H,6,11,13,15H2,1-4H3.
What are the key properties of 6-(2-fluorocyclohexa-2,4-dien-1-yl)-2-hepta-3,5-dien-3-yl-8-methoxy-4-methyl-1,2,3,7,8,8a-hexahydroquinoline?
6-(2-fluorocyclohexa-2,4-dien-1-yl)-2-hepta-3,5-dien-3-yl-8-methoxy-4-methyl-1,2,3,7,8,8a-hexahydroquinoline has a molecular weight of 369.52 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-fluorocyclohexa-2,4-dien-1-yl)-2-hepta-3,5-dien-3-yl-8-methoxy-4-methyl-1,2,3,7,8,8a-hexahydroquinoline is sourced from PubChem (CID 123251304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).