(1S,8R)-15-(3,4-difluorophenyl)sulfonyl-13-fluoro-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9(14),10,12-pentaene

C18H12F3N3O2S — CID 71552254

IUPAC(1S,8R)-15-(3,4-difluorophenyl)sulfonyl-13-fluoro-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9(14),10,12-pentaene
SMILESO=S(=O)(c1ccc(F)c(F)c1)N1[C@H]2c3cn[nH]c3C[C@@H]1c1cccc(F)c12
InChIInChI=1S/C18H12F3N3O2S/c19-12-5-4-9(6-14(12)21)27(25,26)24-16-7-15-11(8-22-23-15)18(24)17-10(16)2-1-3-13(17)20/h1-6,8,16,18H,7H2,(H,22,23)/t16-,18+/m1/s1
InChIKeySDAJQNSFCLHLOD-AEFFLSMTSA-N
MW391.37 g/mol
LogP3.22
Rot. Bonds2

About (1S,8R)-15-(3,4-difluorophenyl)sulfonyl-13-fluoro-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9(14),10,12-pentaene

(1S,8R)-15-(3,4-difluorophenyl)sulfonyl-13-fluoro-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9(14),10,12-pentaene (PubChem CID 71552254) has the molecular formula C18H12F3N3O2S and a molecular weight of 391.37 g/mol. Its IUPAC name is (1S,8R)-15-(3,4-difluorophenyl)sulfonyl-13-fluoro-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9(14),10,12-pentaene.

Molecular Properties

Compound Name(1S,8R)-15-(3,4-difluorophenyl)sulfonyl-13-fluoro-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9(14),10,12-pentaene
PubChem CID71552254
Molecular FormulaC18H12F3N3O2S
Molecular Weight391.37 g/mol
Exact Mass391.06
IUPAC Name(1S,8R)-15-(3,4-difluorophenyl)sulfonyl-13-fluoro-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9(14),10,12-pentaene
SMILESO=S(=O)(c1ccc(F)c(F)c1)N1[C@H]2c3cn[nH]c3C[C@@H]1c1cccc(F)c12
InChIInChI=1S/C18H12F3N3O2S/c19-12-5-4-9(6-14(12)21)27(25,26)24-16-7-15-11(8-22-23-15)18(24)17-10(16)2-1-3-13(17)20/h1-6,8,16,18H,7H2,(H,22,23)/t16-,18+/m1/s1
InChIKeySDAJQNSFCLHLOD-AEFFLSMTSA-N
XLogP3.22
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.37
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,8R)-15-(3,4-difluorophenyl)sulfonyl-13-fluoro-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9(14),10,12-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,8R)-15-(3,4-difluorophenyl)sulfonyl-13-fluoro-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9(14),10,12-pentaene?
The IUPAC name of (1S,8R)-15-(3,4-difluorophenyl)sulfonyl-13-fluoro-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9(14),10,12-pentaene (CID 71552254) is (1S,8R)-15-(3,4-difluorophenyl)sulfonyl-13-fluoro-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9(14),10,12-pentaene.
What is the SMILES notation for (1S,8R)-15-(3,4-difluorophenyl)sulfonyl-13-fluoro-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9(14),10,12-pentaene?
The canonical SMILES for (1S,8R)-15-(3,4-difluorophenyl)sulfonyl-13-fluoro-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9(14),10,12-pentaene is O=S(=O)(c1ccc(F)c(F)c1)N1[C@H]2c3cn[nH]c3C[C@@H]1c1cccc(F)c12.
What is the InChIKey of (1S,8R)-15-(3,4-difluorophenyl)sulfonyl-13-fluoro-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9(14),10,12-pentaene?
The InChIKey is SDAJQNSFCLHLOD-AEFFLSMTSA-N. The full InChI is InChI=1S/C18H12F3N3O2S/c19-12-5-4-9(6-14(12)21)27(25,26)24-16-7-15-11(8-22-23-15)18(24)17-10(16)2-1-3-13(17)20/h1-6,8,16,18H,7H2,(H,22,23)/t16-,18+/m1/s1.
What are the key properties of (1S,8R)-15-(3,4-difluorophenyl)sulfonyl-13-fluoro-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9(14),10,12-pentaene?
(1S,8R)-15-(3,4-difluorophenyl)sulfonyl-13-fluoro-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9(14),10,12-pentaene has a molecular weight of 391.37 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R)-15-(3,4-difluorophenyl)sulfonyl-13-fluoro-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-2(6),3,9(14),10,12-pentaene is sourced from PubChem (CID 71552254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).