ethane;fluoroethane;10-(3-fluorophenyl)sulfanyloxy-3-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline

C28H33F2NO2S — CID 145042636

IUPACethane;fluoroethane;10-(3-fluorophenyl)sulfanyloxy-3-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
SMILESCC.CCF.COc1ccc2c(c1)CCN1Cc3cc(OSc4cccc(F)c4)ccc3CC21
InChIInChI=1S/C24H22FNO2S.C2H5F.C2H6/c1-27-20-7-8-23-17(11-20)9-10-26-15-18-12-21(6-5-16(18)13-24(23)26)28-29-22-4-2-3-19(25)14-22;1-2-3;1-2/h2-8,11-12,14,24H,9-10,13,15H2,1H3;2H2,1H3;1-2H3
InChIKeyWUNAUSOPETWJHB-UHFFFAOYSA-N
MW485.64 g/mol
LogP7.58
Rot. Bonds4

About ethane;fluoroethane;10-(3-fluorophenyl)sulfanyloxy-3-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline

ethane;fluoroethane;10-(3-fluorophenyl)sulfanyloxy-3-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline (PubChem CID 145042636) has the molecular formula C28H33F2NO2S and a molecular weight of 485.64 g/mol. Its IUPAC name is ethane;fluoroethane;10-(3-fluorophenyl)sulfanyloxy-3-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline.

Molecular Properties

Compound Nameethane;fluoroethane;10-(3-fluorophenyl)sulfanyloxy-3-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
PubChem CID145042636
Molecular FormulaC28H33F2NO2S
Molecular Weight485.64 g/mol
Exact Mass485.22
IUPAC Nameethane;fluoroethane;10-(3-fluorophenyl)sulfanyloxy-3-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
SMILESCC.CCF.COc1ccc2c(c1)CCN1Cc3cc(OSc4cccc(F)c4)ccc3CC21
InChIInChI=1S/C24H22FNO2S.C2H5F.C2H6/c1-27-20-7-8-23-17(11-20)9-10-26-15-18-12-21(6-5-16(18)13-24(23)26)28-29-22-4-2-3-19(25)14-22;1-2-3;1-2/h2-8,11-12,14,24H,9-10,13,15H2,1H3;2H2,1H3;1-2H3
InChIKeyWUNAUSOPETWJHB-UHFFFAOYSA-N
XLogP7.58
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.64
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethane;9-ethoxy-10-(3-fluorophenyl)sulfanyloxy-3-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
CID 145042387
11-(2,4-difluorophenyl)sulfanyloxy-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
CID 145042349
ethane;4-[(3-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-yl)oxysulfanyl]morpholine;prop-1-yne
CID 145042558
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-ethoxy-10-(4-methylphenyl)sulfanyloxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline;2-ethoxyprop-1-ene
CID 145042515
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
11-(benzenesulfonyl)-3-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
CID 145042418
ethane;11-ethoxy-2-methoxy-3-(4-methylphenyl)sulfanyloxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
CID 145042692
(3Z)-2-fluoropenta-1,3-diene;4-(3-fluorophenyl)sulfanyloxy-3,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
CID 145042781
(3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-11-yl)oxy-diphenylphosphane
CID 145042526
(11bS)-9-methoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
CID 67568151
(2,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-3-yl) 3-fluorobenzenesulfonate
CID 145042655

Frequently Asked Questions

What is the IUPAC name of ethane;fluoroethane;10-(3-fluorophenyl)sulfanyloxy-3-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline?
The IUPAC name of ethane;fluoroethane;10-(3-fluorophenyl)sulfanyloxy-3-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline (CID 145042636) is ethane;fluoroethane;10-(3-fluorophenyl)sulfanyloxy-3-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline.
What is the SMILES notation for ethane;fluoroethane;10-(3-fluorophenyl)sulfanyloxy-3-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline?
The canonical SMILES for ethane;fluoroethane;10-(3-fluorophenyl)sulfanyloxy-3-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline is CC.CCF.COc1ccc2c(c1)CCN1Cc3cc(OSc4cccc(F)c4)ccc3CC21.
What is the InChIKey of ethane;fluoroethane;10-(3-fluorophenyl)sulfanyloxy-3-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline?
The InChIKey is WUNAUSOPETWJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FNO2S.C2H5F.C2H6/c1-27-20-7-8-23-17(11-20)9-10-26-15-18-12-21(6-5-16(18)13-24(23)26)28-29-22-4-2-3-19(25)14-22;1-2-3;1-2/h2-8,11-12,14,24H,9-10,13,15H2,1H3;2H2,1H3;1-2H3.
What are the key properties of ethane;fluoroethane;10-(3-fluorophenyl)sulfanyloxy-3-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline?
ethane;fluoroethane;10-(3-fluorophenyl)sulfanyloxy-3-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline has a molecular weight of 485.64 g/mol, XLogP of 7.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;fluoroethane;10-(3-fluorophenyl)sulfanyloxy-3-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline is sourced from PubChem (CID 145042636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).