6-(4-fluoro-3-methoxyphenyl)-15-methoxy-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide

C21H22FN5O4S — CID 177377214

IUPAC6-(4-fluoro-3-methoxyphenyl)-15-methoxy-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide
SMILESCOc1cc(-c2cnc3nc2NCCCNS(=O)(=O)c2cc(ccc2OC)N3)ccc1F
InChIInChI=1S/C21H22FN5O4S/c1-30-17-7-5-14-11-19(17)32(28,29)25-9-3-8-23-20-15(12-24-21(26-14)27-20)13-4-6-16(22)18(10-13)31-2/h4-7,10-12,25H,3,8-9H2,1-2H3,(H2,23,24,26,27)
InChIKeyULCIVHLQFMURQB-UHFFFAOYSA-N
MW459.50 g/mol
LogP3.14
Rot. Bonds3

About 6-(4-fluoro-3-methoxyphenyl)-15-methoxy-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide

6-(4-fluoro-3-methoxyphenyl)-15-methoxy-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide (PubChem CID 177377214) has the molecular formula C21H22FN5O4S and a molecular weight of 459.50 g/mol. Its IUPAC name is 6-(4-fluoro-3-methoxyphenyl)-15-methoxy-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide.

Molecular Properties

Compound Name6-(4-fluoro-3-methoxyphenyl)-15-methoxy-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide
PubChem CID177377214
Molecular FormulaC21H22FN5O4S
Molecular Weight459.50 g/mol
Exact Mass459.14
IUPAC Name6-(4-fluoro-3-methoxyphenyl)-15-methoxy-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide
SMILESCOc1cc(-c2cnc3nc2NCCCNS(=O)(=O)c2cc(ccc2OC)N3)ccc1F
InChIInChI=1S/C21H22FN5O4S/c1-30-17-7-5-14-11-19(17)32(28,29)25-9-3-8-23-20-15(12-24-21(26-14)27-20)13-4-6-16(22)18(10-13)31-2/h4-7,10-12,25H,3,8-9H2,1-2H3,(H2,23,24,26,27)
InChIKeyULCIVHLQFMURQB-UHFFFAOYSA-N
XLogP3.14
TPSA114.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 6-(4-fluoro-3-methoxyphenyl)-15-methoxy-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluoro-3-methoxyphenyl)-15-methoxy-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide?
The IUPAC name of 6-(4-fluoro-3-methoxyphenyl)-15-methoxy-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide (CID 177377214) is 6-(4-fluoro-3-methoxyphenyl)-15-methoxy-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide.
What is the SMILES notation for 6-(4-fluoro-3-methoxyphenyl)-15-methoxy-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide?
The canonical SMILES for 6-(4-fluoro-3-methoxyphenyl)-15-methoxy-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide is COc1cc(-c2cnc3nc2NCCCNS(=O)(=O)c2cc(ccc2OC)N3)ccc1F.
What is the InChIKey of 6-(4-fluoro-3-methoxyphenyl)-15-methoxy-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide?
The InChIKey is ULCIVHLQFMURQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O4S/c1-30-17-7-5-14-11-19(17)32(28,29)25-9-3-8-23-20-15(12-24-21(26-14)27-20)13-4-6-16(22)18(10-13)31-2/h4-7,10-12,25H,3,8-9H2,1-2H3,(H2,23,24,26,27).
What are the key properties of 6-(4-fluoro-3-methoxyphenyl)-15-methoxy-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide?
6-(4-fluoro-3-methoxyphenyl)-15-methoxy-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide has a molecular weight of 459.50 g/mol, XLogP of 3.14, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluoro-3-methoxyphenyl)-15-methoxy-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaene 13,13-dioxide is sourced from PubChem (CID 177377214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).