(3aS,9bS)-8-bromo-4-(4-ethoxyphenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline

C19H20BrNO2 — CID 50813456

IUPAC(3aS,9bS)-8-bromo-4-(4-ethoxyphenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
SMILESCCOc1ccc(C2Nc3ccc(Br)cc3[C@H]3OCC[C@@H]23)cc1
InChIInChI=1S/C19H20BrNO2/c1-2-22-14-6-3-12(4-7-14)18-15-9-10-23-19(15)16-11-13(20)5-8-17(16)21-18/h3-8,11,15,18-19,21H,2,9-10H2,1H3/t15-,18?,19-/m0/s1
InChIKeyNKONFCVFXJUOQI-GZMMRYBBSA-N
MW374.28 g/mol
LogP5.09
Rot. Bonds3

About (3aS,9bS)-8-bromo-4-(4-ethoxyphenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline

(3aS,9bS)-8-bromo-4-(4-ethoxyphenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline (PubChem CID 50813456) has the molecular formula C19H20BrNO2 and a molecular weight of 374.28 g/mol. Its IUPAC name is (3aS,9bS)-8-bromo-4-(4-ethoxyphenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline.

Molecular Properties

Compound Name(3aS,9bS)-8-bromo-4-(4-ethoxyphenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
PubChem CID50813456
Molecular FormulaC19H20BrNO2
Molecular Weight374.28 g/mol
Exact Mass373.07
IUPAC Name(3aS,9bS)-8-bromo-4-(4-ethoxyphenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
SMILESCCOc1ccc(C2Nc3ccc(Br)cc3[C@H]3OCC[C@@H]23)cc1
InChIInChI=1S/C19H20BrNO2/c1-2-22-14-6-3-12(4-7-14)18-15-9-10-23-19(15)16-11-13(20)5-8-17(16)21-18/h3-8,11,15,18-19,21H,2,9-10H2,1H3/t15-,18?,19-/m0/s1
InChIKeyNKONFCVFXJUOQI-GZMMRYBBSA-N
XLogP5.09
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.28
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,9bS)-8-bromo-4-(4-ethoxyphenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline?
The IUPAC name of (3aS,9bS)-8-bromo-4-(4-ethoxyphenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline (CID 50813456) is (3aS,9bS)-8-bromo-4-(4-ethoxyphenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline.
What is the SMILES notation for (3aS,9bS)-8-bromo-4-(4-ethoxyphenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline?
The canonical SMILES for (3aS,9bS)-8-bromo-4-(4-ethoxyphenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline is CCOc1ccc(C2Nc3ccc(Br)cc3[C@H]3OCC[C@@H]23)cc1.
What is the InChIKey of (3aS,9bS)-8-bromo-4-(4-ethoxyphenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline?
The InChIKey is NKONFCVFXJUOQI-GZMMRYBBSA-N. The full InChI is InChI=1S/C19H20BrNO2/c1-2-22-14-6-3-12(4-7-14)18-15-9-10-23-19(15)16-11-13(20)5-8-17(16)21-18/h3-8,11,15,18-19,21H,2,9-10H2,1H3/t15-,18?,19-/m0/s1.
What are the key properties of (3aS,9bS)-8-bromo-4-(4-ethoxyphenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline?
(3aS,9bS)-8-bromo-4-(4-ethoxyphenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline has a molecular weight of 374.28 g/mol, XLogP of 5.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9bS)-8-bromo-4-(4-ethoxyphenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline is sourced from PubChem (CID 50813456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).