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

C26H24FNO4S — CID 145042653

IUPAC20-(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
SMILESCOc1cc2c(cc1OSc1cccc(F)c1)C1Cc3c(ccc4c3OCCO4)CN1CC2
InChIInChI=1S/C26H24FNO4S/c1-29-24-11-16-7-8-28-15-17-5-6-23-26(31-10-9-30-23)21(17)13-22(28)20(16)14-25(24)32-33-19-4-2-3-18(27)12-19/h2-6,11-12,14,22H,7-10,13,15H2,1H3
InChIKeyAAEULZMYRZDMIN-UHFFFAOYSA-N
MW465.55 g/mol
LogP5.35
Rot. Bonds4

About 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

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 (PubChem CID 145042653) has the molecular formula C26H24FNO4S and a molecular weight of 465.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name20-(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
PubChem CID145042653
Molecular FormulaC26H24FNO4S
Molecular Weight465.55 g/mol
Exact Mass465.14
IUPAC Name20-(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
SMILESCOc1cc2c(cc1OSc1cccc(F)c1)C1Cc3c(ccc4c3OCCO4)CN1CC2
InChIInChI=1S/C26H24FNO4S/c1-29-24-11-16-7-8-28-15-17-5-6-23-26(31-10-9-30-23)21(17)13-22(28)20(16)14-25(24)32-33-19-4-2-3-18(27)12-19/h2-6,11-12,14,22H,7-10,13,15H2,1H3
InChIKeyAAEULZMYRZDMIN-UHFFFAOYSA-N
XLogP5.35
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.55
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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
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
2-[[(14R)-17-methoxy-5,8-dioxa-1-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),10,15,17,19-hexaen-18-yl]oxy]acetic acid
CID 166057029
ethane;fluoroethane;10-(3-fluorophenyl)sulfanyloxy-3-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
CID 145042636
ethane;9-ethoxy-10-(3-fluorophenyl)sulfanyloxy-3-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
CID 145042387
(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
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;11-ethoxy-2-methoxy-3-(4-methylphenyl)sulfanyloxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
CID 145042692
[11-(3-fluorophenyl)sulfonyloxy-2,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-3-yl] acetate
CID 145042594
(1S)-16,19-dimethoxy-5-oxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaene
CID 71109798

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc2c(cc1OSc1cccc(F)c1)C1Cc3c(ccc4c3OCCO4)CN1CC2.
What is the InChIKey of 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?
The InChIKey is AAEULZMYRZDMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FNO4S/c1-29-24-11-16-7-8-28-15-17-5-6-23-26(31-10-9-30-23)21(17)13-22(28)20(16)14-25(24)32-33-19-4-2-3-18(27)12-19/h2-6,11-12,14,22H,7-10,13,15H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 465.55 g/mol, XLogP of 5.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145042653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).