5-(3-fluorophenyl)sulfonyl-7-methoxy-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene

C21H21FN2O3S — CID 58258776

IUPAC5-(3-fluorophenyl)sulfonyl-7-methoxy-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
SMILESCOc1cc(S(=O)(=O)c2cccc(F)c2)cc2c3c(n(C)c12)CC1CCC3N1
InChIInChI=1S/C21H21FN2O3S/c1-24-18-9-13-6-7-17(23-13)20(18)16-10-15(11-19(27-2)21(16)24)28(25,26)14-5-3-4-12(22)8-14/h3-5,8,10-11,13,17,23H,6-7,9H2,1-2H3
InChIKeyQAMRDZGBKVMJJI-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.51
Rot. Bonds3

About 5-(3-fluorophenyl)sulfonyl-7-methoxy-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene

5-(3-fluorophenyl)sulfonyl-7-methoxy-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene (PubChem CID 58258776) has the molecular formula C21H21FN2O3S and a molecular weight of 400.48 g/mol. Its IUPAC name is 5-(3-fluorophenyl)sulfonyl-7-methoxy-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene.

Molecular Properties

Compound Name5-(3-fluorophenyl)sulfonyl-7-methoxy-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
PubChem CID58258776
Molecular FormulaC21H21FN2O3S
Molecular Weight400.48 g/mol
Exact Mass400.13
IUPAC Name5-(3-fluorophenyl)sulfonyl-7-methoxy-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
SMILESCOc1cc(S(=O)(=O)c2cccc(F)c2)cc2c3c(n(C)c12)CC1CCC3N1
InChIInChI=1S/C21H21FN2O3S/c1-24-18-9-13-6-7-17(23-13)20(18)16-10-15(11-19(27-2)21(16)24)28(25,26)14-5-3-4-12(22)8-14/h3-5,8,10-11,13,17,23H,6-7,9H2,1-2H3
InChIKeyQAMRDZGBKVMJJI-UHFFFAOYSA-N
XLogP3.51
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-fluorophenyl)sulfonyl-7-methoxy-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene?
The IUPAC name of 5-(3-fluorophenyl)sulfonyl-7-methoxy-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene (CID 58258776) is 5-(3-fluorophenyl)sulfonyl-7-methoxy-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene.
What is the SMILES notation for 5-(3-fluorophenyl)sulfonyl-7-methoxy-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene?
The canonical SMILES for 5-(3-fluorophenyl)sulfonyl-7-methoxy-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene is COc1cc(S(=O)(=O)c2cccc(F)c2)cc2c3c(n(C)c12)CC1CCC3N1.
What is the InChIKey of 5-(3-fluorophenyl)sulfonyl-7-methoxy-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene?
The InChIKey is QAMRDZGBKVMJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O3S/c1-24-18-9-13-6-7-17(23-13)20(18)16-10-15(11-19(27-2)21(16)24)28(25,26)14-5-3-4-12(22)8-14/h3-5,8,10-11,13,17,23H,6-7,9H2,1-2H3.
What are the key properties of 5-(3-fluorophenyl)sulfonyl-7-methoxy-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene?
5-(3-fluorophenyl)sulfonyl-7-methoxy-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene has a molecular weight of 400.48 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluorophenyl)sulfonyl-7-methoxy-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene is sourced from PubChem (CID 58258776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).