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

C20H22FNO — CID 51689850

IUPAC(4aR,5R,10bR)-9-ethyl-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESCCc1ccc2c(c1)[C@@H]1OCCC[C@@H]1[C@H](c1ccc(F)cc1)N2
InChIInChI=1S/C20H22FNO/c1-2-13-5-10-18-17(12-13)20-16(4-3-11-23-20)19(22-18)14-6-8-15(21)9-7-14/h5-10,12,16,19-20,22H,2-4,11H2,1H3/t16-,19+,20-/m1/s1
InChIKeyXJQJXDNUQCQSBP-LSTHTHJFSA-N
MW311.40 g/mol
LogP5.02
Rot. Bonds2

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

(4aR,5R,10bR)-9-ethyl-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (PubChem CID 51689850) has the molecular formula C20H22FNO and a molecular weight of 311.40 g/mol. Its IUPAC name is (4aR,5R,10bR)-9-ethyl-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.

Molecular Properties

Compound Name(4aR,5R,10bR)-9-ethyl-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
PubChem CID51689850
Molecular FormulaC20H22FNO
Molecular Weight311.40 g/mol
Exact Mass311.17
IUPAC Name(4aR,5R,10bR)-9-ethyl-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESCCc1ccc2c(c1)[C@@H]1OCCC[C@@H]1[C@H](c1ccc(F)cc1)N2
InChIInChI=1S/C20H22FNO/c1-2-13-5-10-18-17(12-13)20-16(4-3-11-23-20)19(22-18)14-6-8-15(21)9-7-14/h5-10,12,16,19-20,22H,2-4,11H2,1H3/t16-,19+,20-/m1/s1
InChIKeyXJQJXDNUQCQSBP-LSTHTHJFSA-N
XLogP5.02
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.40
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aR,5R,10bR)-9-ethyl-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The IUPAC name of (4aR,5R,10bR)-9-ethyl-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (CID 51689850) is (4aR,5R,10bR)-9-ethyl-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.
What is the SMILES notation for (4aR,5R,10bR)-9-ethyl-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The canonical SMILES for (4aR,5R,10bR)-9-ethyl-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is CCc1ccc2c(c1)[C@@H]1OCCC[C@@H]1[C@H](c1ccc(F)cc1)N2.
What is the InChIKey of (4aR,5R,10bR)-9-ethyl-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The InChIKey is XJQJXDNUQCQSBP-LSTHTHJFSA-N. The full InChI is InChI=1S/C20H22FNO/c1-2-13-5-10-18-17(12-13)20-16(4-3-11-23-20)19(22-18)14-6-8-15(21)9-7-14/h5-10,12,16,19-20,22H,2-4,11H2,1H3/t16-,19+,20-/m1/s1.
What are the key properties of (4aR,5R,10bR)-9-ethyl-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
(4aR,5R,10bR)-9-ethyl-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline has a molecular weight of 311.40 g/mol, XLogP of 5.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5R,10bR)-9-ethyl-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is sourced from PubChem (CID 51689850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).