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

C17H16BrNO — CID 154717769

IUPAC(3aS,4R,9bS)-4-(4-bromophenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
SMILESBrc1ccc([C@@H]2Nc3ccccc3[C@H]3OCC[C@H]32)cc1
InChIInChI=1S/C17H16BrNO/c18-12-7-5-11(6-8-12)16-14-9-10-20-17(14)13-3-1-2-4-15(13)19-16/h1-8,14,16-17,19H,9-10H2/t14-,16-,17+/m0/s1
InChIKeyMHHZPCQTNRLGEP-BHYGNILZSA-N
MW330.23 g/mol
LogP4.69
Rot. Bonds1

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

(3aS,4R,9bS)-4-(4-bromophenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline (PubChem CID 154717769) has the molecular formula C17H16BrNO and a molecular weight of 330.23 g/mol. Its IUPAC name is (3aS,4R,9bS)-4-(4-bromophenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline.

Molecular Properties

Compound Name(3aS,4R,9bS)-4-(4-bromophenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
PubChem CID154717769
Molecular FormulaC17H16BrNO
Molecular Weight330.23 g/mol
Exact Mass329.04
IUPAC Name(3aS,4R,9bS)-4-(4-bromophenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
SMILESBrc1ccc([C@@H]2Nc3ccccc3[C@H]3OCC[C@H]32)cc1
InChIInChI=1S/C17H16BrNO/c18-12-7-5-11(6-8-12)16-14-9-10-20-17(14)13-3-1-2-4-15(13)19-16/h1-8,14,16-17,19H,9-10H2/t14-,16-,17+/m0/s1
InChIKeyMHHZPCQTNRLGEP-BHYGNILZSA-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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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,9bS)-4-(4-bromophenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline?
The IUPAC name of (3aS,4R,9bS)-4-(4-bromophenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline (CID 154717769) is (3aS,4R,9bS)-4-(4-bromophenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline.
What is the SMILES notation for (3aS,4R,9bS)-4-(4-bromophenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline?
The canonical SMILES for (3aS,4R,9bS)-4-(4-bromophenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline is Brc1ccc([C@@H]2Nc3ccccc3[C@H]3OCC[C@H]32)cc1.
What is the InChIKey of (3aS,4R,9bS)-4-(4-bromophenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline?
The InChIKey is MHHZPCQTNRLGEP-BHYGNILZSA-N. The full InChI is InChI=1S/C17H16BrNO/c18-12-7-5-11(6-8-12)16-14-9-10-20-17(14)13-3-1-2-4-15(13)19-16/h1-8,14,16-17,19H,9-10H2/t14-,16-,17+/m0/s1.
What are the key properties of (3aS,4R,9bS)-4-(4-bromophenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline?
(3aS,4R,9bS)-4-(4-bromophenyl)-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)-4-(4-bromophenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline is sourced from PubChem (CID 154717769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).