12-fluoro-4-methoxy-8-(4-methylphenyl)sulfonyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene

C18H14FN3O3S — CID 67076567

IUPAC12-fluoro-4-methoxy-8-(4-methylphenyl)sulfonyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
SMILESCOc1cc2c3cc(F)cnc3n(S(=O)(=O)c3ccc(C)cc3)c2cn1
InChIInChI=1S/C18H14FN3O3S/c1-11-3-5-13(6-4-11)26(23,24)22-16-10-20-17(25-2)8-14(16)15-7-12(19)9-21-18(15)22/h3-10H,1-2H3
InChIKeyYBXRTELFAVGZAM-UHFFFAOYSA-N
MW371.39 g/mol
LogP3.28
Rot. Bonds3

About 12-fluoro-4-methoxy-8-(4-methylphenyl)sulfonyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene

12-fluoro-4-methoxy-8-(4-methylphenyl)sulfonyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene (PubChem CID 67076567) has the molecular formula C18H14FN3O3S and a molecular weight of 371.39 g/mol. Its IUPAC name is 12-fluoro-4-methoxy-8-(4-methylphenyl)sulfonyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene.

Molecular Properties

Compound Name12-fluoro-4-methoxy-8-(4-methylphenyl)sulfonyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
PubChem CID67076567
Molecular FormulaC18H14FN3O3S
Molecular Weight371.39 g/mol
Exact Mass371.07
IUPAC Name12-fluoro-4-methoxy-8-(4-methylphenyl)sulfonyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
SMILESCOc1cc2c3cc(F)cnc3n(S(=O)(=O)c3ccc(C)cc3)c2cn1
InChIInChI=1S/C18H14FN3O3S/c1-11-3-5-13(6-4-11)26(23,24)22-16-10-20-17(25-2)8-14(16)15-7-12(19)9-21-18(15)22/h3-10H,1-2H3
InChIKeyYBXRTELFAVGZAM-UHFFFAOYSA-N
XLogP3.28
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 12-fluoro-4-methoxy-8-(4-methylphenyl)sulfonyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-fluoro-4-methoxy-8-(4-methylphenyl)sulfonyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
The IUPAC name of 12-fluoro-4-methoxy-8-(4-methylphenyl)sulfonyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene (CID 67076567) is 12-fluoro-4-methoxy-8-(4-methylphenyl)sulfonyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene.
What is the SMILES notation for 12-fluoro-4-methoxy-8-(4-methylphenyl)sulfonyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
The canonical SMILES for 12-fluoro-4-methoxy-8-(4-methylphenyl)sulfonyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene is COc1cc2c3cc(F)cnc3n(S(=O)(=O)c3ccc(C)cc3)c2cn1.
What is the InChIKey of 12-fluoro-4-methoxy-8-(4-methylphenyl)sulfonyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
The InChIKey is YBXRTELFAVGZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN3O3S/c1-11-3-5-13(6-4-11)26(23,24)22-16-10-20-17(25-2)8-14(16)15-7-12(19)9-21-18(15)22/h3-10H,1-2H3.
What are the key properties of 12-fluoro-4-methoxy-8-(4-methylphenyl)sulfonyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
12-fluoro-4-methoxy-8-(4-methylphenyl)sulfonyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene has a molecular weight of 371.39 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-fluoro-4-methoxy-8-(4-methylphenyl)sulfonyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene is sourced from PubChem (CID 67076567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).