(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

C26H24FNO5S — CID 145042644

IUPAC(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
SMILESCOc1cc2c(cc1OS(=O)c1cccc(F)c1)C1Cc3c(ccc4c3OCCO4)CN1CC2
InChIInChI=1S/C26H24FNO5S/c1-30-24-11-16-7-8-28-15-17-5-6-23-26(32-10-9-31-23)21(17)13-22(28)20(16)14-25(24)33-34(29)19-4-2-3-18(27)12-19/h2-6,11-12,14,22H,7-10,13,15H2,1H3
InChIKeyCGTDQMAZKVGHCC-UHFFFAOYSA-N
MW481.55 g/mol
LogP4.36
Rot. Bonds4

About (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

(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 (PubChem CID 145042644) has the molecular formula C26H24FNO5S and a molecular weight of 481.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID145042644
Molecular FormulaC26H24FNO5S
Molecular Weight481.55 g/mol
Exact Mass481.14
IUPAC Name(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
SMILESCOc1cc2c(cc1OS(=O)c1cccc(F)c1)C1Cc3c(ccc4c3OCCO4)CN1CC2
InChIInChI=1S/C26H24FNO5S/c1-30-24-11-16-7-8-28-15-17-5-6-23-26(32-10-9-31-23)21(17)13-22(28)20(16)14-25(24)33-34(29)19-4-2-3-18(27)12-19/h2-6,11-12,14,22H,7-10,13,15H2,1H3
InChIKeyCGTDQMAZKVGHCC-UHFFFAOYSA-N
XLogP4.36
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (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 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

(3,10,11-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-2-yl) 3-fluorobenzenesulfinate
CID 145042667
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
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
[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
(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
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-hydroxy-2,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) benzenesulfinate
CID 123274702
[(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] 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate
CID 166057031
(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
(3-hydroxy-10-methoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-yl) benzenesulfinate
CID 156719421
(3,9-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-12-yl) 4-methylbenzenesulfinate
CID 145042369

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc2c(cc1OS(=O)c1cccc(F)c1)C1Cc3c(ccc4c3OCCO4)CN1CC2.
What is the InChIKey of (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?
The InChIKey is CGTDQMAZKVGHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FNO5S/c1-30-24-11-16-7-8-28-15-17-5-6-23-26(32-10-9-31-23)21(17)13-22(28)20(16)14-25(24)33-34(29)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 (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?
(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 has a molecular weight of 481.55 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 145042644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).