6-(2,5-difluorocyclohexyl)-2-hept-5-en-3-yl-4-methyl-8-(oxan-4-ylmethoxy)-1,2,3,5,6,8a-hexahydroquinoline

C29H45F2NO2 — CID 123993869

IUPAC6-(2,5-difluorocyclohexyl)-2-hept-5-en-3-yl-4-methyl-8-(oxan-4-ylmethoxy)-1,2,3,5,6,8a-hexahydroquinoline
SMILESCC=CCC(CC)C1CC(C)=C2CC(C3CC(F)CCC3F)C=C(OCC3CCOCC3)C2N1
InChIInChI=1S/C29H45F2NO2/c1-4-6-7-21(5-2)27-14-19(3)24-15-22(25-17-23(30)8-9-26(25)31)16-28(29(24)32-27)34-18-20-10-12-33-13-11-20/h4,6,16,20-23,25-27,29,32H,5,7-15,17-18H2,1-3H3
InChIKeyDTVPTHLVRKVAIM-UHFFFAOYSA-N
MW477.68 g/mol
LogP6.85
Rot. Bonds8

About 6-(2,5-difluorocyclohexyl)-2-hept-5-en-3-yl-4-methyl-8-(oxan-4-ylmethoxy)-1,2,3,5,6,8a-hexahydroquinoline

6-(2,5-difluorocyclohexyl)-2-hept-5-en-3-yl-4-methyl-8-(oxan-4-ylmethoxy)-1,2,3,5,6,8a-hexahydroquinoline (PubChem CID 123993869) has the molecular formula C29H45F2NO2 and a molecular weight of 477.68 g/mol. Its IUPAC name is 6-(2,5-difluorocyclohexyl)-2-hept-5-en-3-yl-4-methyl-8-(oxan-4-ylmethoxy)-1,2,3,5,6,8a-hexahydroquinoline.

Molecular Properties

Compound Name6-(2,5-difluorocyclohexyl)-2-hept-5-en-3-yl-4-methyl-8-(oxan-4-ylmethoxy)-1,2,3,5,6,8a-hexahydroquinoline
PubChem CID123993869
Molecular FormulaC29H45F2NO2
Molecular Weight477.68 g/mol
Exact Mass477.34
IUPAC Name6-(2,5-difluorocyclohexyl)-2-hept-5-en-3-yl-4-methyl-8-(oxan-4-ylmethoxy)-1,2,3,5,6,8a-hexahydroquinoline
SMILESCC=CCC(CC)C1CC(C)=C2CC(C3CC(F)CCC3F)C=C(OCC3CCOCC3)C2N1
InChIInChI=1S/C29H45F2NO2/c1-4-6-7-21(5-2)27-14-19(3)24-15-22(25-17-23(30)8-9-26(25)31)16-28(29(24)32-27)34-18-20-10-12-33-13-11-20/h4,6,16,20-23,25-27,29,32H,5,7-15,17-18H2,1-3H3
InChIKeyDTVPTHLVRKVAIM-UHFFFAOYSA-N
XLogP6.85
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.68
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-(2,5-difluorocyclohexyl)-2-hept-5-en-3-yl-4-methyl-8-(oxan-4-ylmethoxy)-1,2,3,5,6,8a-hexahydroquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1-cyclohex-3-en-1-ylethyl)-6-(1-cyclopropylethyl)-4-(3-ethyl-5-fluorocyclohex-2-en-1-yl)-2-octoxycyclohex-2-en-1-amine
CID 123593176
6-butyl-N-[(1-ethenyl-4a-fluoro-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)methyl]-2-ethoxycyclohex-2-en-1-amine
CID 123747353
N-[3,4-dihydro-2H-pyran-6-yl-[3-(trifluoromethyl)cyclohexyl]methyl]propan-1-amine
CID 102648859

Frequently Asked Questions

What is the IUPAC name of 6-(2,5-difluorocyclohexyl)-2-hept-5-en-3-yl-4-methyl-8-(oxan-4-ylmethoxy)-1,2,3,5,6,8a-hexahydroquinoline?
The IUPAC name of 6-(2,5-difluorocyclohexyl)-2-hept-5-en-3-yl-4-methyl-8-(oxan-4-ylmethoxy)-1,2,3,5,6,8a-hexahydroquinoline (CID 123993869) is 6-(2,5-difluorocyclohexyl)-2-hept-5-en-3-yl-4-methyl-8-(oxan-4-ylmethoxy)-1,2,3,5,6,8a-hexahydroquinoline.
What is the SMILES notation for 6-(2,5-difluorocyclohexyl)-2-hept-5-en-3-yl-4-methyl-8-(oxan-4-ylmethoxy)-1,2,3,5,6,8a-hexahydroquinoline?
The canonical SMILES for 6-(2,5-difluorocyclohexyl)-2-hept-5-en-3-yl-4-methyl-8-(oxan-4-ylmethoxy)-1,2,3,5,6,8a-hexahydroquinoline is CC=CCC(CC)C1CC(C)=C2CC(C3CC(F)CCC3F)C=C(OCC3CCOCC3)C2N1.
What is the InChIKey of 6-(2,5-difluorocyclohexyl)-2-hept-5-en-3-yl-4-methyl-8-(oxan-4-ylmethoxy)-1,2,3,5,6,8a-hexahydroquinoline?
The InChIKey is DTVPTHLVRKVAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45F2NO2/c1-4-6-7-21(5-2)27-14-19(3)24-15-22(25-17-23(30)8-9-26(25)31)16-28(29(24)32-27)34-18-20-10-12-33-13-11-20/h4,6,16,20-23,25-27,29,32H,5,7-15,17-18H2,1-3H3.
What are the key properties of 6-(2,5-difluorocyclohexyl)-2-hept-5-en-3-yl-4-methyl-8-(oxan-4-ylmethoxy)-1,2,3,5,6,8a-hexahydroquinoline?
6-(2,5-difluorocyclohexyl)-2-hept-5-en-3-yl-4-methyl-8-(oxan-4-ylmethoxy)-1,2,3,5,6,8a-hexahydroquinoline has a molecular weight of 477.68 g/mol, XLogP of 6.85, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-difluorocyclohexyl)-2-hept-5-en-3-yl-4-methyl-8-(oxan-4-ylmethoxy)-1,2,3,5,6,8a-hexahydroquinoline is sourced from PubChem (CID 123993869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).