[1-[3-(4-fluorophenoxy)propyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-yl] carbamate

C19H27FN2O3 — CID 12685674

IUPAC[1-[3-(4-fluorophenoxy)propyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-yl] carbamate
SMILESNC(=O)OC1CCN(CCCOc2ccc(F)cc2)C2CCCCC12
InChIInChI=1S/C19H27FN2O3/c20-14-6-8-15(9-7-14)24-13-3-11-22-12-10-18(25-19(21)23)16-4-1-2-5-17(16)22/h6-9,16-18H,1-5,10-13H2,(H2,21,23)
InChIKeyYMQGNRMHCVBVBK-UHFFFAOYSA-N
MW350.43 g/mol
LogP3.32
Rot. Bonds6

About [1-[3-(4-fluorophenoxy)propyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-yl] carbamate

[1-[3-(4-fluorophenoxy)propyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-yl] carbamate (PubChem CID 12685674) has the molecular formula C19H27FN2O3 and a molecular weight of 350.43 g/mol. Its IUPAC name is [1-[3-(4-fluorophenoxy)propyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-yl] carbamate.

Molecular Properties

Compound Name[1-[3-(4-fluorophenoxy)propyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-yl] carbamate
PubChem CID12685674
Molecular FormulaC19H27FN2O3
Molecular Weight350.43 g/mol
Exact Mass350.20
IUPAC Name[1-[3-(4-fluorophenoxy)propyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-yl] carbamate
SMILESNC(=O)OC1CCN(CCCOc2ccc(F)cc2)C2CCCCC12
InChIInChI=1S/C19H27FN2O3/c20-14-6-8-15(9-7-14)24-13-3-11-22-12-10-18(25-19(21)23)16-4-1-2-5-17(16)22/h6-9,16-18H,1-5,10-13H2,(H2,21,23)
InChIKeyYMQGNRMHCVBVBK-UHFFFAOYSA-N
XLogP3.32
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.43
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [1-[3-(4-fluorophenoxy)propyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-yl] carbamate with MolForge

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Related Compounds

[1-(3-naphthalen-2-yloxypropyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-yl] carbamate
CID 12685702
1-[(2R)-2-[(2R)-1-[3-(4-fluorophenoxy)propyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 95346776
4-[3-[(1S,5R)-2-azabicyclo[3.1.0]hexan-2-yl]propoxy]benzamide
CID 67234428
1-[3-(4-fluorophenoxy)propyl]-2-methylpiperidin-4-amine
CID 67623117
4-[3-[(1S,5R)-2-azabicyclo[3.1.0]hexan-2-yl]propoxy]benzoic acid
CID 67234518
(2R)-1-[3-[4-(4-fluorophenoxy)phenoxy]propyl]-2-methylpyrrolidine
CID 141409684
[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 14968317
4-[3-(2-azabicyclo[3.1.0]hexan-2-yl)propoxy]benzoyl chloride
CID 89123797
1-[3-(4-carbamoylphenoxy)propyl]piperidine-2-carboxylic acid
CID 122562043
4-[3-[(1R,5R)-6-azabicyclo[3.2.0]heptan-6-yl]propoxy]benzamide
CID 53230350
3-(4-fluorophenoxy)propyl carbamate
CID 154235028
1-[3-(4-fluorophenoxy)propyl]azepane;oxalic acid
CID 2944017

Frequently Asked Questions

What is the IUPAC name of [1-[3-(4-fluorophenoxy)propyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-yl] carbamate?
The IUPAC name of [1-[3-(4-fluorophenoxy)propyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-yl] carbamate (CID 12685674) is [1-[3-(4-fluorophenoxy)propyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-yl] carbamate.
What is the SMILES notation for [1-[3-(4-fluorophenoxy)propyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-yl] carbamate?
The canonical SMILES for [1-[3-(4-fluorophenoxy)propyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-yl] carbamate is NC(=O)OC1CCN(CCCOc2ccc(F)cc2)C2CCCCC12.
What is the InChIKey of [1-[3-(4-fluorophenoxy)propyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-yl] carbamate?
The InChIKey is YMQGNRMHCVBVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN2O3/c20-14-6-8-15(9-7-14)24-13-3-11-22-12-10-18(25-19(21)23)16-4-1-2-5-17(16)22/h6-9,16-18H,1-5,10-13H2,(H2,21,23).
What are the key properties of [1-[3-(4-fluorophenoxy)propyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-yl] carbamate?
[1-[3-(4-fluorophenoxy)propyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-yl] carbamate has a molecular weight of 350.43 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(4-fluorophenoxy)propyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-yl] carbamate is sourced from PubChem (CID 12685674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).