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

C17H16BrNO — CID 11858814

IUPAC(3aS,4R,9bS)-8-bromo-4-phenyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
SMILESBrc1ccc2c(c1)[C@H]1OCC[C@H]1[C@H](c1ccccc1)N2
InChIInChI=1S/C17H16BrNO/c18-12-6-7-15-14(10-12)17-13(8-9-20-17)16(19-15)11-4-2-1-3-5-11/h1-7,10,13,16-17,19H,8-9H2/t13-,16-,17-/m0/s1
InChIKeyQYQUIOMIUYPRFE-JQFCIGGWSA-N
MW330.23 g/mol
LogP4.69
Rot. Bonds1

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

(3aS,4R,9bS)-8-bromo-4-phenyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline (PubChem CID 11858814) has the molecular formula C17H16BrNO and a molecular weight of 330.23 g/mol. Its IUPAC name is (3aS,4R,9bS)-8-bromo-4-phenyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline.

Molecular Properties

Compound Name(3aS,4R,9bS)-8-bromo-4-phenyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
PubChem CID11858814
Molecular FormulaC17H16BrNO
Molecular Weight330.23 g/mol
Exact Mass329.04
IUPAC Name(3aS,4R,9bS)-8-bromo-4-phenyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
SMILESBrc1ccc2c(c1)[C@H]1OCC[C@H]1[C@H](c1ccccc1)N2
InChIInChI=1S/C17H16BrNO/c18-12-6-7-15-14(10-12)17-13(8-9-20-17)16(19-15)11-4-2-1-3-5-11/h1-7,10,13,16-17,19H,8-9H2/t13-,16-,17-/m0/s1
InChIKeyQYQUIOMIUYPRFE-JQFCIGGWSA-N
XLogP4.69
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.23
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(8-bromo-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl)benzoic acid
CID 71761108
3-[(3aS,4S,9bS)-8-bromo-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]phenol
CID 26367837
(3aS,4R,9bS)-8-chloro-4-phenyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 10541164
(3aS,4R,9bS)-4-(4-bromophenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 154717769
(3aS,4S,9bS)-4-(4-bromophenyl)-8-methyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 27262178
(3aS,4R,9bR)-4-(4-bromophenyl)-8-methyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 51689869
(3aR,4R,9bR)-4-(4-bromophenyl)-8-methyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 51689870
(3aR,4R,9bS)-4-phenyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 11870146
(3aS,9bS)-8-bromo-4-(4-ethoxyphenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 50813456
(3aR,4S,9bR)-8-methoxy-4-phenyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 99134947
(3aS,4R,9bS)-4-(4-bromophenyl)-8-ethyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 26367934
(4aR,5R,10bS)-9-bromo-5-(3-methylphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 129365866

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,9bS)-8-bromo-4-phenyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline?
The IUPAC name of (3aS,4R,9bS)-8-bromo-4-phenyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline (CID 11858814) is (3aS,4R,9bS)-8-bromo-4-phenyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline.
What is the SMILES notation for (3aS,4R,9bS)-8-bromo-4-phenyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline?
The canonical SMILES for (3aS,4R,9bS)-8-bromo-4-phenyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline is Brc1ccc2c(c1)[C@H]1OCC[C@H]1[C@H](c1ccccc1)N2.
What is the InChIKey of (3aS,4R,9bS)-8-bromo-4-phenyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline?
The InChIKey is QYQUIOMIUYPRFE-JQFCIGGWSA-N. The full InChI is InChI=1S/C17H16BrNO/c18-12-6-7-15-14(10-12)17-13(8-9-20-17)16(19-15)11-4-2-1-3-5-11/h1-7,10,13,16-17,19H,8-9H2/t13-,16-,17-/m0/s1.
What are the key properties of (3aS,4R,9bS)-8-bromo-4-phenyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline?
(3aS,4R,9bS)-8-bromo-4-phenyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline has a molecular weight of 330.23 g/mol, XLogP of 4.69, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,9bS)-8-bromo-4-phenyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline is sourced from PubChem (CID 11858814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).