5-(3-chloro-4,5-diethoxyphenyl)-9-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline

C22H25ClFNO3 — CID 43912797

IUPAC5-(3-chloro-4,5-diethoxyphenyl)-9-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESCCOc1cc(C2Nc3ccc(F)cc3C3OCCCC23)cc(Cl)c1OCC
InChIInChI=1S/C22H25ClFNO3/c1-3-26-19-11-13(10-17(23)22(19)27-4-2)20-15-6-5-9-28-21(15)16-12-14(24)7-8-18(16)25-20/h7-8,10-12,15,20-21,25H,3-6,9H2,1-2H3
InChIKeyBMOATCANHRXWSH-UHFFFAOYSA-N
MW405.90 g/mol
LogP5.91
Rot. Bonds5

About 5-(3-chloro-4,5-diethoxyphenyl)-9-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline

5-(3-chloro-4,5-diethoxyphenyl)-9-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (PubChem CID 43912797) has the molecular formula C22H25ClFNO3 and a molecular weight of 405.90 g/mol. Its IUPAC name is 5-(3-chloro-4,5-diethoxyphenyl)-9-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.

Molecular Properties

Compound Name5-(3-chloro-4,5-diethoxyphenyl)-9-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
PubChem CID43912797
Molecular FormulaC22H25ClFNO3
Molecular Weight405.90 g/mol
Exact Mass405.15
IUPAC Name5-(3-chloro-4,5-diethoxyphenyl)-9-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESCCOc1cc(C2Nc3ccc(F)cc3C3OCCCC23)cc(Cl)c1OCC
InChIInChI=1S/C22H25ClFNO3/c1-3-26-19-11-13(10-17(23)22(19)27-4-2)20-15-6-5-9-28-21(15)16-12-14(24)7-8-18(16)25-20/h7-8,10-12,15,20-21,25H,3-6,9H2,1-2H3
InChIKeyBMOATCANHRXWSH-UHFFFAOYSA-N
XLogP5.91
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.90
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-(3-chloro-4,5-diethoxyphenyl)-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

(4aR,5R,10bR)-5-(2-ethoxyphenyl)-9-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 98478414
(4aR,5S,10bR)-9-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 7449335
(4aS,5S,10bS)-5-(3-chloro-4,5-dimethoxyphenyl)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 27261472
(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
(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
(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
(4aS,5R,10bS)-5-(3-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 58956436
(4aS,10bS)-5-(3,4-dimethoxyphenyl)-9-ethyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 50813368
5-(3-fluorophenyl)-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 11393205
4-[(4aS,5S,10bS)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-2-chlorophenol
CID 92878431

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-4,5-diethoxyphenyl)-9-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The IUPAC name of 5-(3-chloro-4,5-diethoxyphenyl)-9-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (CID 43912797) is 5-(3-chloro-4,5-diethoxyphenyl)-9-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.
What is the SMILES notation for 5-(3-chloro-4,5-diethoxyphenyl)-9-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The canonical SMILES for 5-(3-chloro-4,5-diethoxyphenyl)-9-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is CCOc1cc(C2Nc3ccc(F)cc3C3OCCCC23)cc(Cl)c1OCC.
What is the InChIKey of 5-(3-chloro-4,5-diethoxyphenyl)-9-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The InChIKey is BMOATCANHRXWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFNO3/c1-3-26-19-11-13(10-17(23)22(19)27-4-2)20-15-6-5-9-28-21(15)16-12-14(24)7-8-18(16)25-20/h7-8,10-12,15,20-21,25H,3-6,9H2,1-2H3.
What are the key properties of 5-(3-chloro-4,5-diethoxyphenyl)-9-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
5-(3-chloro-4,5-diethoxyphenyl)-9-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline has a molecular weight of 405.90 g/mol, XLogP of 5.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-4,5-diethoxyphenyl)-9-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is sourced from PubChem (CID 43912797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).