(3,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-yl) 3-fluorobenzenesulfinate

C26H26FNO5S — CID 145042667

IUPAC(3,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-yl) 3-fluorobenzenesulfinate
SMILESCOc1cc2c(cc1OC)CN1CCc3cc(OC)c(OS(=O)c4cccc(F)c4)cc3C1C2
InChIInChI=1S/C26H26FNO5S/c1-30-23-11-17-9-22-21-14-26(33-34(29)20-6-4-5-19(27)13-20)25(32-3)10-16(21)7-8-28(22)15-18(17)12-24(23)31-2/h4-6,10-14,22H,7-9,15H2,1-3H3
InChIKeyMQOMUQZTGDQFRQ-UHFFFAOYSA-N
MW483.56 g/mol
LogP4.61
Rot. Bonds6

About (3,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-yl) 3-fluorobenzenesulfinate

(3,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-yl) 3-fluorobenzenesulfinate (PubChem CID 145042667) has the molecular formula C26H26FNO5S and a molecular weight of 483.56 g/mol. Its IUPAC name is (3,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-yl) 3-fluorobenzenesulfinate.

Molecular Properties

Compound Name(3,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-yl) 3-fluorobenzenesulfinate
PubChem CID145042667
Molecular FormulaC26H26FNO5S
Molecular Weight483.56 g/mol
Exact Mass483.15
IUPAC Name(3,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-yl) 3-fluorobenzenesulfinate
SMILESCOc1cc2c(cc1OC)CN1CCc3cc(OC)c(OS(=O)c4cccc(F)c4)cc3C1C2
InChIInChI=1S/C26H26FNO5S/c1-30-23-11-17-9-22-21-14-26(33-34(29)20-6-4-5-19(27)13-20)25(32-3)10-16(21)7-8-28(22)15-18(17)12-24(23)31-2/h4-6,10-14,22H,7-9,15H2,1-3H3
InChIKeyMQOMUQZTGDQFRQ-UHFFFAOYSA-N
XLogP4.61
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.56
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-yl) 3-fluorobenzenesulfinate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(19-methoxy-5,8-dioxa-14-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10,17,19,21-hexaen-20-yl) 3-fluorobenzenesulfinate
CID 145042644
(2,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-3-yl) 3-fluorobenzenesulfonate
CID 145042655
[11-(3-fluorophenyl)sulfonyloxy-2,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-3-yl] acetate
CID 145042594
(3,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-yl) ethanesulfonate
CID 145042706
[2,10-dimethoxy-12-(piperidin-1-ylmethyl)-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl] 3-fluorobenzenesulfinate;methoxymethane
CID 145042430
18-(3-fluorophenyl)sulfanyloxy-17-methoxy-5,7-dioxa-6λ4-thia-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene 6-oxide
CID 145042395
(3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-11-yl) (E)-2-phenylethenesulfinate;ethane
CID 145042384
(3-hydroxy-2,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) benzenesulfinate
CID 123274702
11-(2,4-difluorophenyl)sulfanyloxy-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
CID 145042349
20-(3-fluorophenyl)sulfanyloxy-19-methoxy-5,8-dioxa-14-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10,17,19,21-hexaene
CID 145042653
(3-hydroxy-10-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) benzenesulfinate
CID 156719421
(13aR)-11-methoxy-2,3-dimethyl-10-phenylmethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
CID 118477573

Frequently Asked Questions

What is the IUPAC name of (3,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-yl) 3-fluorobenzenesulfinate?
The IUPAC name of (3,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-yl) 3-fluorobenzenesulfinate (CID 145042667) is (3,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-yl) 3-fluorobenzenesulfinate.
What is the SMILES notation for (3,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-yl) 3-fluorobenzenesulfinate?
The canonical SMILES for (3,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-yl) 3-fluorobenzenesulfinate is COc1cc2c(cc1OC)CN1CCc3cc(OC)c(OS(=O)c4cccc(F)c4)cc3C1C2.
What is the InChIKey of (3,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-yl) 3-fluorobenzenesulfinate?
The InChIKey is MQOMUQZTGDQFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FNO5S/c1-30-23-11-17-9-22-21-14-26(33-34(29)20-6-4-5-19(27)13-20)25(32-3)10-16(21)7-8-28(22)15-18(17)12-24(23)31-2/h4-6,10-14,22H,7-9,15H2,1-3H3.
What are the key properties of (3,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-yl) 3-fluorobenzenesulfinate?
(3,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-yl) 3-fluorobenzenesulfinate has a molecular weight of 483.56 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-yl) 3-fluorobenzenesulfinate is sourced from PubChem (CID 145042667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).