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

C24H20FNO5S2 — CID 145042395

IUPAC18-(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
SMILESCOc1cc2c(cc1OSc1cccc(F)c1)CC1c3cc4c(cc3CCN1C2)OS(=O)O4
InChIInChI=1S/C24H20FNO5S2/c1-28-21-10-16-13-26-6-5-14-8-23-24(31-33(27)30-23)12-19(14)20(26)7-15(16)9-22(21)29-32-18-4-2-3-17(25)11-18/h2-4,8-12,20H,5-7,13H2,1H3
InChIKeyPXJDEEMLFVTURM-UHFFFAOYSA-N
MW485.56 g/mol
LogP4.93
Rot. Bonds4

About 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

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 (PubChem CID 145042395) has the molecular formula C24H20FNO5S2 and a molecular weight of 485.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name18-(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
PubChem CID145042395
Molecular FormulaC24H20FNO5S2
Molecular Weight485.56 g/mol
Exact Mass485.08
IUPAC Name18-(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
SMILESCOc1cc2c(cc1OSc1cccc(F)c1)CC1c3cc4c(cc3CCN1C2)OS(=O)O4
InChIInChI=1S/C24H20FNO5S2/c1-28-21-10-16-13-26-6-5-14-8-23-24(31-33(27)30-23)12-19(14)20(26)7-15(16)9-22(21)29-32-18-4-2-3-17(25)11-18/h2-4,8-12,20H,5-7,13H2,1H3
InChIKeyPXJDEEMLFVTURM-UHFFFAOYSA-N
XLogP4.93
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-(2,4-difluorophenyl)sulfanyloxy-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
CID 145042349
(3,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-yl) 3-fluorobenzenesulfinate
CID 145042667
(2,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-3-yl) 3-fluorobenzenesulfonate
CID 145042655
ethane;fluoroethane;10-(3-fluorophenyl)sulfanyloxy-3-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
CID 145042636
(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
ethane;9-ethoxy-10-(3-fluorophenyl)sulfanyloxy-3-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
CID 145042387
[11-(3-fluorophenyl)sulfonyloxy-2,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-3-yl] acetate
CID 145042594
ethane;11-ethoxy-2-methoxy-3-(4-methylphenyl)sulfanyloxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
CID 145042692
(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
17-methoxy-18-propoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene;17-methoxy-18-(3,3,3-trifluoropropoxy)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene
CID 144739992
(3,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-yl) ethanesulfonate
CID 145042706

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc2c(cc1OSc1cccc(F)c1)CC1c3cc4c(cc3CCN1C2)OS(=O)O4.
What is the InChIKey of 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?
The InChIKey is PXJDEEMLFVTURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FNO5S2/c1-28-21-10-16-13-26-6-5-14-8-23-24(31-33(27)30-23)12-19(14)20(26)7-15(16)9-22(21)29-32-18-4-2-3-17(25)11-18/h2-4,8-12,20H,5-7,13H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 485.56 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145042395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).