(4aR,5R,10bR)-5-(2-ethoxyphenyl)-9-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline

C20H22FNO2 — CID 98478414

IUPAC(4aR,5R,10bR)-5-(2-ethoxyphenyl)-9-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESCCOc1ccccc1[C@@H]1Nc2ccc(F)cc2[C@@H]2OCCC[C@H]12
InChIInChI=1S/C20H22FNO2/c1-2-23-18-8-4-3-6-14(18)19-15-7-5-11-24-20(15)16-12-13(21)9-10-17(16)22-19/h3-4,6,8-10,12,15,19-20,22H,2,5,7,11H2,1H3/t15-,19+,20-/m1/s1
InChIKeyRLKQCEGHUWDABO-UIAACRFSSA-N
MW327.40 g/mol
LogP4.86
Rot. Bonds3

About (4aR,5R,10bR)-5-(2-ethoxyphenyl)-9-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline

(4aR,5R,10bR)-5-(2-ethoxyphenyl)-9-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (PubChem CID 98478414) has the molecular formula C20H22FNO2 and a molecular weight of 327.40 g/mol. Its IUPAC name is (4aR,5R,10bR)-5-(2-ethoxyphenyl)-9-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.

Molecular Properties

Compound Name(4aR,5R,10bR)-5-(2-ethoxyphenyl)-9-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
PubChem CID98478414
Molecular FormulaC20H22FNO2
Molecular Weight327.40 g/mol
Exact Mass327.16
IUPAC Name(4aR,5R,10bR)-5-(2-ethoxyphenyl)-9-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESCCOc1ccccc1[C@@H]1Nc2ccc(F)cc2[C@@H]2OCCC[C@H]12
InChIInChI=1S/C20H22FNO2/c1-2-23-18-8-4-3-6-14(18)19-15-7-5-11-24-20(15)16-12-13(21)9-10-17(16)22-19/h3-4,6,8-10,12,15,19-20,22H,2,5,7,11H2,1H3/t15-,19+,20-/m1/s1
InChIKeyRLKQCEGHUWDABO-UIAACRFSSA-N
XLogP4.86
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aR,5R,10bR)-5-(2-ethoxyphenyl)-9-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline with MolForge

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Launch Full Analysis

Related Compounds

5-(3-chloro-4,5-diethoxyphenyl)-9-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 43912797
(4aR,5S,10bR)-9-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 7449335
(4aS,5R,10bS)-9-chloro-5-(3-ethoxy-2-methoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 26367808
5-(2-methoxyphenyl)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 43912547
9-bromo-5-(2-methoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 75553036
(4aR,5S,10bR)-5-(2-methoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 11748458
(4aR,5R,10bR)-5-(2-methoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 11119990
(4aR,5R,10bR)-9-ethyl-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 51689850
5-(4-ethoxyphenyl)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 43912690
2-[(4aS,5R,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-4-fluorophenol
CID 58956516
(4aR,5S,10bR)-9-tert-butyl-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 11772150
(4aS,5R,10bS)-5-(3-bromo-4-ethoxy-5-methoxyphenyl)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 26367303

Frequently Asked Questions

What is the IUPAC name of (4aR,5R,10bR)-5-(2-ethoxyphenyl)-9-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The IUPAC name of (4aR,5R,10bR)-5-(2-ethoxyphenyl)-9-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (CID 98478414) is (4aR,5R,10bR)-5-(2-ethoxyphenyl)-9-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.
What is the SMILES notation for (4aR,5R,10bR)-5-(2-ethoxyphenyl)-9-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The canonical SMILES for (4aR,5R,10bR)-5-(2-ethoxyphenyl)-9-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is CCOc1ccccc1[C@@H]1Nc2ccc(F)cc2[C@@H]2OCCC[C@H]12.
What is the InChIKey of (4aR,5R,10bR)-5-(2-ethoxyphenyl)-9-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The InChIKey is RLKQCEGHUWDABO-UIAACRFSSA-N. The full InChI is InChI=1S/C20H22FNO2/c1-2-23-18-8-4-3-6-14(18)19-15-7-5-11-24-20(15)16-12-13(21)9-10-17(16)22-19/h3-4,6,8-10,12,15,19-20,22H,2,5,7,11H2,1H3/t15-,19+,20-/m1/s1.
What are the key properties of (4aR,5R,10bR)-5-(2-ethoxyphenyl)-9-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
(4aR,5R,10bR)-5-(2-ethoxyphenyl)-9-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline has a molecular weight of 327.40 g/mol, XLogP of 4.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5R,10bR)-5-(2-ethoxyphenyl)-9-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is sourced from PubChem (CID 98478414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).