(9bR)-8-(4-chloro-2,6-difluorophenyl)-6-cyclohexylsulfanyl-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine

C23H24ClF2NOS — CID 163884712

IUPAC(9bR)-8-(4-chloro-2,6-difluorophenyl)-6-cyclohexylsulfanyl-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine
SMILESFc1cc(Cl)cc(F)c1-c1cc(SC2CCCCC2)c2c(c1)[C@@H]1CNCCC1O2
InChIInChI=1S/C23H24ClF2NOS/c24-14-10-18(25)22(19(26)11-14)13-8-16-17-12-27-7-6-20(17)28-23(16)21(9-13)29-15-4-2-1-3-5-15/h8-11,15,17,20,27H,1-7,12H2/t17-,20?/m0/s1
InChIKeyPWISPZYUPHUISO-DIMJTDRSSA-N
MW435.97 g/mol
LogP6.55
Rot. Bonds3

About (9bR)-8-(4-chloro-2,6-difluorophenyl)-6-cyclohexylsulfanyl-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine

(9bR)-8-(4-chloro-2,6-difluorophenyl)-6-cyclohexylsulfanyl-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine (PubChem CID 163884712) has the molecular formula C23H24ClF2NOS and a molecular weight of 435.97 g/mol. Its IUPAC name is (9bR)-8-(4-chloro-2,6-difluorophenyl)-6-cyclohexylsulfanyl-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine.

Molecular Properties

Compound Name(9bR)-8-(4-chloro-2,6-difluorophenyl)-6-cyclohexylsulfanyl-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine
PubChem CID163884712
Molecular FormulaC23H24ClF2NOS
Molecular Weight435.97 g/mol
Exact Mass435.12
IUPAC Name(9bR)-8-(4-chloro-2,6-difluorophenyl)-6-cyclohexylsulfanyl-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine
SMILESFc1cc(Cl)cc(F)c1-c1cc(SC2CCCCC2)c2c(c1)[C@@H]1CNCCC1O2
InChIInChI=1S/C23H24ClF2NOS/c24-14-10-18(25)22(19(26)11-14)13-8-16-17-12-27-7-6-20(17)28-23(16)21(9-13)29-15-4-2-1-3-5-15/h8-11,15,17,20,27H,1-7,12H2/t17-,20?/m0/s1
InChIKeyPWISPZYUPHUISO-DIMJTDRSSA-N
XLogP6.55
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.97
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (9bR)-8-(4-chloro-2,6-difluorophenyl)-6-cyclohexylsulfanyl-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine with MolForge

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Related Compounds

8-(4-chloro-2,6-difluorophenyl)-N-cyclohexyl-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridin-6-amine
CID 10295549
8-(4-chloro-2,6-difluorophenyl)-6-propoxy-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine
CID 10110283
(4aS)-8-(4-chloro-2,6-difluorophenyl)-N,N-diethyl-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridin-6-amine
CID 142203313
(9bR)-6-cyclohexyl-8-(2,4,6-trichlorophenyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine
CID 142203290
(4aS,9bR)-6-cyclohexyl-8-(2,4-dichlorophenyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine
CID 20741534
(4aS)-6-cyclohexyl-8-(2,4-dichlorophenyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine
CID 142203317
(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
6-pyrrolidin-1-yl-8-(2,4,6-trichlorophenyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine
CID 23508088
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
(4aS,9bR)-6-butoxy-8-(2,4,6-trichlorophenyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine
CID 20741499
(4aS,9bR)-6-benzyl-8-(2,4,6-trichlorophenyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine
CID 20741496

Frequently Asked Questions

What is the IUPAC name of (9bR)-8-(4-chloro-2,6-difluorophenyl)-6-cyclohexylsulfanyl-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine?
The IUPAC name of (9bR)-8-(4-chloro-2,6-difluorophenyl)-6-cyclohexylsulfanyl-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine (CID 163884712) is (9bR)-8-(4-chloro-2,6-difluorophenyl)-6-cyclohexylsulfanyl-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine.
What is the SMILES notation for (9bR)-8-(4-chloro-2,6-difluorophenyl)-6-cyclohexylsulfanyl-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine?
The canonical SMILES for (9bR)-8-(4-chloro-2,6-difluorophenyl)-6-cyclohexylsulfanyl-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine is Fc1cc(Cl)cc(F)c1-c1cc(SC2CCCCC2)c2c(c1)[C@@H]1CNCCC1O2.
What is the InChIKey of (9bR)-8-(4-chloro-2,6-difluorophenyl)-6-cyclohexylsulfanyl-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine?
The InChIKey is PWISPZYUPHUISO-DIMJTDRSSA-N. The full InChI is InChI=1S/C23H24ClF2NOS/c24-14-10-18(25)22(19(26)11-14)13-8-16-17-12-27-7-6-20(17)28-23(16)21(9-13)29-15-4-2-1-3-5-15/h8-11,15,17,20,27H,1-7,12H2/t17-,20?/m0/s1.
What are the key properties of (9bR)-8-(4-chloro-2,6-difluorophenyl)-6-cyclohexylsulfanyl-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine?
(9bR)-8-(4-chloro-2,6-difluorophenyl)-6-cyclohexylsulfanyl-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine has a molecular weight of 435.97 g/mol, XLogP of 6.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9bR)-8-(4-chloro-2,6-difluorophenyl)-6-cyclohexylsulfanyl-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine is sourced from PubChem (CID 163884712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).