(4aS,9bR)-8-(2,4-dichlorophenyl)-6-phenyl-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine

C23H19Cl2NO — CID 20741546

IUPAC(4aS,9bR)-8-(2,4-dichlorophenyl)-6-phenyl-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine
SMILESClc1ccc(-c2cc(-c3ccccc3)c3c(c2)[C@@H]2CNCC[C@@H]2O3)c(Cl)c1
InChIInChI=1S/C23H19Cl2NO/c24-16-6-7-17(21(25)12-16)15-10-18(14-4-2-1-3-5-14)23-19(11-15)20-13-26-9-8-22(20)27-23/h1-7,10-12,20,22,26H,8-9,13H2/t20-,22-/m0/s1
InChIKeyCZIDXEGGNGSSHS-UNMCSNQZSA-N
MW396.32 g/mol
LogP6.17
Rot. Bonds2

About (4aS,9bR)-8-(2,4-dichlorophenyl)-6-phenyl-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine

(4aS,9bR)-8-(2,4-dichlorophenyl)-6-phenyl-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine (PubChem CID 20741546) has the molecular formula C23H19Cl2NO and a molecular weight of 396.32 g/mol. Its IUPAC name is (4aS,9bR)-8-(2,4-dichlorophenyl)-6-phenyl-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine.

Molecular Properties

Compound Name(4aS,9bR)-8-(2,4-dichlorophenyl)-6-phenyl-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine
PubChem CID20741546
Molecular FormulaC23H19Cl2NO
Molecular Weight396.32 g/mol
Exact Mass395.08
IUPAC Name(4aS,9bR)-8-(2,4-dichlorophenyl)-6-phenyl-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine
SMILESClc1ccc(-c2cc(-c3ccccc3)c3c(c2)[C@@H]2CNCC[C@@H]2O3)c(Cl)c1
InChIInChI=1S/C23H19Cl2NO/c24-16-6-7-17(21(25)12-16)15-10-18(14-4-2-1-3-5-14)23-19(11-15)20-13-26-9-8-22(20)27-23/h1-7,10-12,20,22,26H,8-9,13H2/t20-,22-/m0/s1
InChIKeyCZIDXEGGNGSSHS-UNMCSNQZSA-N
XLogP6.17
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.32
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4aS,9bR)-8-(2,4-dichlorophenyl)-6-phenyl-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine with MolForge

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Related Compounds

(4aS)-6-cyclohexyl-8-(2,4-dichlorophenyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine
CID 142203317
(4aS,9bR)-6-cyclohexyl-8-(2,4-dichlorophenyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine
CID 20741534
(4aS,9bR)-8-(2,4-dichlorophenyl)-6-propan-2-ylsulfanyl-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine
CID 20741527
8-(2,4-dichlorophenyl)-6-propan-2-yloxy-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine
CID 10110175
N-cyclohexyl-8-(2,4-dichlorophenyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridin-6-amine
CID 10180202
6-cyclohexyloxy-8-(2,4-dichlorophenyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine
CID 10136777
8-(2,4-dichlorophenyl)-N,N-dipropyl-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridin-6-amine
CID 10273553
(4aS,9bR)-6-benzyl-8-(2,4,6-trichlorophenyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine
CID 20741496
(9bR)-6-cyclohexyl-8-(2,4,6-trichlorophenyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine
CID 142203290
6-pyrrolidin-1-yl-8-(2,4,6-trichlorophenyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine
CID 23508088
(4aS,9bR)-6-(2,4-dichlorophenyl)-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-c]pyridine
CID 58827019
8-(2,4-dichlorophenyl)-6-methylsulfanyl-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indole
CID 10133417

Frequently Asked Questions

What is the IUPAC name of (4aS,9bR)-8-(2,4-dichlorophenyl)-6-phenyl-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine?
The IUPAC name of (4aS,9bR)-8-(2,4-dichlorophenyl)-6-phenyl-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine (CID 20741546) is (4aS,9bR)-8-(2,4-dichlorophenyl)-6-phenyl-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine.
What is the SMILES notation for (4aS,9bR)-8-(2,4-dichlorophenyl)-6-phenyl-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine?
The canonical SMILES for (4aS,9bR)-8-(2,4-dichlorophenyl)-6-phenyl-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine is Clc1ccc(-c2cc(-c3ccccc3)c3c(c2)[C@@H]2CNCC[C@@H]2O3)c(Cl)c1.
What is the InChIKey of (4aS,9bR)-8-(2,4-dichlorophenyl)-6-phenyl-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine?
The InChIKey is CZIDXEGGNGSSHS-UNMCSNQZSA-N. The full InChI is InChI=1S/C23H19Cl2NO/c24-16-6-7-17(21(25)12-16)15-10-18(14-4-2-1-3-5-14)23-19(11-15)20-13-26-9-8-22(20)27-23/h1-7,10-12,20,22,26H,8-9,13H2/t20-,22-/m0/s1.
What are the key properties of (4aS,9bR)-8-(2,4-dichlorophenyl)-6-phenyl-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine?
(4aS,9bR)-8-(2,4-dichlorophenyl)-6-phenyl-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine has a molecular weight of 396.32 g/mol, XLogP of 6.17, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9bR)-8-(2,4-dichlorophenyl)-6-phenyl-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine is sourced from PubChem (CID 20741546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).