(3aS,4R,9bS)-4-(4-bromophenyl)-8-ethyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline

C19H20BrNO — CID 26367934

IUPAC(3aS,4R,9bS)-4-(4-bromophenyl)-8-ethyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
SMILESCCc1ccc2c(c1)[C@H]1OCC[C@H]1[C@H](c1ccc(Br)cc1)N2
InChIInChI=1S/C19H20BrNO/c1-2-12-3-8-17-16(11-12)19-15(9-10-22-19)18(21-17)13-4-6-14(20)7-5-13/h3-8,11,15,18-19,21H,2,9-10H2,1H3/t15-,18-,19-/m0/s1
InChIKeyRYUAROWCFNFKPO-SNRMKQJTSA-N
MW358.28 g/mol
LogP5.26
Rot. Bonds2

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

(3aS,4R,9bS)-4-(4-bromophenyl)-8-ethyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline (PubChem CID 26367934) has the molecular formula C19H20BrNO and a molecular weight of 358.28 g/mol. Its IUPAC name is (3aS,4R,9bS)-4-(4-bromophenyl)-8-ethyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline.

Molecular Properties

Compound Name(3aS,4R,9bS)-4-(4-bromophenyl)-8-ethyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
PubChem CID26367934
Molecular FormulaC19H20BrNO
Molecular Weight358.28 g/mol
Exact Mass357.07
IUPAC Name(3aS,4R,9bS)-4-(4-bromophenyl)-8-ethyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
SMILESCCc1ccc2c(c1)[C@H]1OCC[C@H]1[C@H](c1ccc(Br)cc1)N2
InChIInChI=1S/C19H20BrNO/c1-2-12-3-8-17-16(11-12)19-15(9-10-22-19)18(21-17)13-4-6-14(20)7-5-13/h3-8,11,15,18-19,21H,2,9-10H2,1H3/t15-,18-,19-/m0/s1
InChIKeyRYUAROWCFNFKPO-SNRMKQJTSA-N
XLogP5.26
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.28
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,9bS)-4-(4-bromophenyl)-8-ethyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline?
The IUPAC name of (3aS,4R,9bS)-4-(4-bromophenyl)-8-ethyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline (CID 26367934) is (3aS,4R,9bS)-4-(4-bromophenyl)-8-ethyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline.
What is the SMILES notation for (3aS,4R,9bS)-4-(4-bromophenyl)-8-ethyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline?
The canonical SMILES for (3aS,4R,9bS)-4-(4-bromophenyl)-8-ethyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline is CCc1ccc2c(c1)[C@H]1OCC[C@H]1[C@H](c1ccc(Br)cc1)N2.
What is the InChIKey of (3aS,4R,9bS)-4-(4-bromophenyl)-8-ethyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline?
The InChIKey is RYUAROWCFNFKPO-SNRMKQJTSA-N. The full InChI is InChI=1S/C19H20BrNO/c1-2-12-3-8-17-16(11-12)19-15(9-10-22-19)18(21-17)13-4-6-14(20)7-5-13/h3-8,11,15,18-19,21H,2,9-10H2,1H3/t15-,18-,19-/m0/s1.
What are the key properties of (3aS,4R,9bS)-4-(4-bromophenyl)-8-ethyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline?
(3aS,4R,9bS)-4-(4-bromophenyl)-8-ethyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline has a molecular weight of 358.28 g/mol, XLogP of 5.26, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,9bS)-4-(4-bromophenyl)-8-ethyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline is sourced from PubChem (CID 26367934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).