2-(4-fluorocyclohexa-1,3-dien-1-yl)-6-methyl-1-[[4-[4-(4-propylcyclohexyl)butoxy]cyclohexa-1,5-dien-1-yl]methyl]-3,4-dihydro-1H-isoquinoline

C36H50FNO — CID 142130376

IUPAC2-(4-fluorocyclohexa-1,3-dien-1-yl)-6-methyl-1-[[4-[4-(4-propylcyclohexyl)butoxy]cyclohexa-1,5-dien-1-yl]methyl]-3,4-dihydro-1H-isoquinoline
SMILESCCCC1CCC(CCCCOC2C=CC(CC3c4ccc(C)cc4CCN3C3=CC=C(F)CC3)=CC2)CC1
InChIInChI=1S/C36H50FNO/c1-3-6-28-9-11-29(12-10-28)7-4-5-24-39-34-19-13-30(14-20-34)26-36-35-21-8-27(2)25-31(35)22-23-38(36)33-17-15-32(37)16-18-33/h8,13-15,17,19,21,25,28-29,34,36H,3-7,9-12,16,18,20,22-24,26H2,1-2H3
InChIKeyYNEWKVKKUYSRPX-UHFFFAOYSA-N
MW531.80 g/mol
LogP9.86
Rot. Bonds11

About 2-(4-fluorocyclohexa-1,3-dien-1-yl)-6-methyl-1-[[4-[4-(4-propylcyclohexyl)butoxy]cyclohexa-1,5-dien-1-yl]methyl]-3,4-dihydro-1H-isoquinoline

2-(4-fluorocyclohexa-1,3-dien-1-yl)-6-methyl-1-[[4-[4-(4-propylcyclohexyl)butoxy]cyclohexa-1,5-dien-1-yl]methyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 142130376) has the molecular formula C36H50FNO and a molecular weight of 531.80 g/mol. Its IUPAC name is 2-(4-fluorocyclohexa-1,3-dien-1-yl)-6-methyl-1-[[4-[4-(4-propylcyclohexyl)butoxy]cyclohexa-1,5-dien-1-yl]methyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(4-fluorocyclohexa-1,3-dien-1-yl)-6-methyl-1-[[4-[4-(4-propylcyclohexyl)butoxy]cyclohexa-1,5-dien-1-yl]methyl]-3,4-dihydro-1H-isoquinoline
PubChem CID142130376
Molecular FormulaC36H50FNO
Molecular Weight531.80 g/mol
Exact Mass531.39
IUPAC Name2-(4-fluorocyclohexa-1,3-dien-1-yl)-6-methyl-1-[[4-[4-(4-propylcyclohexyl)butoxy]cyclohexa-1,5-dien-1-yl]methyl]-3,4-dihydro-1H-isoquinoline
SMILESCCCC1CCC(CCCCOC2C=CC(CC3c4ccc(C)cc4CCN3C3=CC=C(F)CC3)=CC2)CC1
InChIInChI=1S/C36H50FNO/c1-3-6-28-9-11-29(12-10-28)7-4-5-24-39-34-19-13-30(14-20-34)26-36-35-21-8-27(2)25-31(35)22-23-38(36)33-17-15-32(37)16-18-33/h8,13-15,17,19,21,25,28-29,34,36H,3-7,9-12,16,18,20,22-24,26H2,1-2H3
InChIKeyYNEWKVKKUYSRPX-UHFFFAOYSA-N
XLogP9.86
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.80
LogP ≤ 59.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(4-fluorocyclohexa-1,3-dien-1-yl)-6-methyl-1-[[4-[4-(4-propylcyclohexyl)butoxy]cyclohexa-1,5-dien-1-yl]methyl]-3,4-dihydro-1H-isoquinoline with MolForge

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Related Compounds

4-ethyl-6-(methoxymethyl)-1-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline
CID 90169235
8-(2,2-difluoroethoxymethyl)-3-[1-[3-ethyl-4-(2-methylpropyl)phenyl]ethenyl]-10-[(1Z)-4-methylpenta-1,3-dienyl]-3-azaspiro[5.5]undec-9-ene
CID 130370804
10-Ethyl-9-(methoxymethyl)-2-methylidene-3-prop-1-en-2-yl-6-(2,2,2-trifluoroethyl)-6,7-dihydrobenzo[a]quinolizine
CID 134425852
9-Fluoro-2-methoxy-5,6,6,7-tetramethyl-1,2,7,11b-tetrahydrobenzo[a]quinolizin-5-ium
CID 163806951
Lythran
CID 16686090
(2R,3R,11bR)-10-ethyl-2-(2-(18F)fluoroethoxy)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
CID 57669052
(2S,3S,11bS)-2-(2-(18F)fluoroethoxy)-9,10-dimethyl-3-prop-2-enyl-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
CID 57669062
(1S,17S,19S)-16-oxa-24-azapentacyclo[15.7.1.18,12.02,7.019,24]hexacosa-2,4,6,8,10,12(26),13-heptaene
CID 91460986
2-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(3-methylbutyl)-1-propan-2-yl-6,7-dihydro-4H-benzo[a]quinolizine
CID 118610064
10-Ethyl-9-(methoxymethyl)-2-methylidene-6-(2-methyl-5-phenylpentan-2-yl)-3-pent-1-en-2-yl-6,7-dihydrobenzo[a]quinolizine
CID 130194991
9-[(1Z)-buta-1,3-dienyl]-10-methyl-3-[1-[3-methyl-4-(2-methylpropyl)phenyl]ethenyl]-8-propan-2-yloxy-3-azaspiro[5.5]undec-9-ene
CID 130371092
(9E)-9-[(Z)-but-2-enylidene]-8-ethoxy-3-[1-[3-ethyl-4-(2-methylpropyl)phenyl]ethenyl]-10-methylidene-3-azaspiro[5.5]undecane
CID 130371325

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorocyclohexa-1,3-dien-1-yl)-6-methyl-1-[[4-[4-(4-propylcyclohexyl)butoxy]cyclohexa-1,5-dien-1-yl]methyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(4-fluorocyclohexa-1,3-dien-1-yl)-6-methyl-1-[[4-[4-(4-propylcyclohexyl)butoxy]cyclohexa-1,5-dien-1-yl]methyl]-3,4-dihydro-1H-isoquinoline (CID 142130376) is 2-(4-fluorocyclohexa-1,3-dien-1-yl)-6-methyl-1-[[4-[4-(4-propylcyclohexyl)butoxy]cyclohexa-1,5-dien-1-yl]methyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(4-fluorocyclohexa-1,3-dien-1-yl)-6-methyl-1-[[4-[4-(4-propylcyclohexyl)butoxy]cyclohexa-1,5-dien-1-yl]methyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(4-fluorocyclohexa-1,3-dien-1-yl)-6-methyl-1-[[4-[4-(4-propylcyclohexyl)butoxy]cyclohexa-1,5-dien-1-yl]methyl]-3,4-dihydro-1H-isoquinoline is CCCC1CCC(CCCCOC2C=CC(CC3c4ccc(C)cc4CCN3C3=CC=C(F)CC3)=CC2)CC1.
What is the InChIKey of 2-(4-fluorocyclohexa-1,3-dien-1-yl)-6-methyl-1-[[4-[4-(4-propylcyclohexyl)butoxy]cyclohexa-1,5-dien-1-yl]methyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is YNEWKVKKUYSRPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50FNO/c1-3-6-28-9-11-29(12-10-28)7-4-5-24-39-34-19-13-30(14-20-34)26-36-35-21-8-27(2)25-31(35)22-23-38(36)33-17-15-32(37)16-18-33/h8,13-15,17,19,21,25,28-29,34,36H,3-7,9-12,16,18,20,22-24,26H2,1-2H3.
What are the key properties of 2-(4-fluorocyclohexa-1,3-dien-1-yl)-6-methyl-1-[[4-[4-(4-propylcyclohexyl)butoxy]cyclohexa-1,5-dien-1-yl]methyl]-3,4-dihydro-1H-isoquinoline?
2-(4-fluorocyclohexa-1,3-dien-1-yl)-6-methyl-1-[[4-[4-(4-propylcyclohexyl)butoxy]cyclohexa-1,5-dien-1-yl]methyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 531.80 g/mol, XLogP of 9.86, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorocyclohexa-1,3-dien-1-yl)-6-methyl-1-[[4-[4-(4-propylcyclohexyl)butoxy]cyclohexa-1,5-dien-1-yl]methyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 142130376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).