15-fluoro-4-methyl-6-(9-methylsulfonyl-9-azabicyclo[3.3.1]non-2-en-3-yl)-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene

C24H25FN4O2S — CID 118274214

IUPAC15-fluoro-4-methyl-6-(9-methylsulfonyl-9-azabicyclo[3.3.1]non-2-en-3-yl)-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene
SMILESCN1C=C2C(=C(C3=CC4CCCC(C3)N4S(C)(=O)=O)C1)NN=C1C=Cc3cc(F)cc2c31
InChIInChI=1S/C24H25FN4O2S/c1-28-12-20(15-9-17-4-3-5-18(10-15)29(17)32(2,30)31)24-21(13-28)19-11-16(25)8-14-6-7-22(23(14)19)26-27-24/h6-9,11,13,17-18,27H,3-5,10,12H2,1-2H3
InChIKeyIEEFBBXNEOXGRV-UHFFFAOYSA-N
MW452.56 g/mol
LogP3.21
Rot. Bonds2

About 15-fluoro-4-methyl-6-(9-methylsulfonyl-9-azabicyclo[3.3.1]non-2-en-3-yl)-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene

15-fluoro-4-methyl-6-(9-methylsulfonyl-9-azabicyclo[3.3.1]non-2-en-3-yl)-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene (PubChem CID 118274214) has the molecular formula C24H25FN4O2S and a molecular weight of 452.56 g/mol. Its IUPAC name is 15-fluoro-4-methyl-6-(9-methylsulfonyl-9-azabicyclo[3.3.1]non-2-en-3-yl)-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene.

Molecular Properties

Compound Name15-fluoro-4-methyl-6-(9-methylsulfonyl-9-azabicyclo[3.3.1]non-2-en-3-yl)-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene
PubChem CID118274214
Molecular FormulaC24H25FN4O2S
Molecular Weight452.56 g/mol
Exact Mass452.17
IUPAC Name15-fluoro-4-methyl-6-(9-methylsulfonyl-9-azabicyclo[3.3.1]non-2-en-3-yl)-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene
SMILESCN1C=C2C(=C(C3=CC4CCCC(C3)N4S(C)(=O)=O)C1)NN=C1C=Cc3cc(F)cc2c31
InChIInChI=1S/C24H25FN4O2S/c1-28-12-20(15-9-17-4-3-5-18(10-15)29(17)32(2,30)31)24-21(13-28)19-11-16(25)8-14-6-7-22(23(14)19)26-27-24/h6-9,11,13,17-18,27H,3-5,10,12H2,1-2H3
InChIKeyIEEFBBXNEOXGRV-UHFFFAOYSA-N
XLogP3.21
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 15-fluoro-4-methyl-6-(9-methylsulfonyl-9-azabicyclo[3.3.1]non-2-en-3-yl)-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-fluoro-4-methyl-6-(9-methylsulfonyl-9-azabicyclo[3.3.1]non-2-en-3-yl)-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene?
The IUPAC name of 15-fluoro-4-methyl-6-(9-methylsulfonyl-9-azabicyclo[3.3.1]non-2-en-3-yl)-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene (CID 118274214) is 15-fluoro-4-methyl-6-(9-methylsulfonyl-9-azabicyclo[3.3.1]non-2-en-3-yl)-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene.
What is the SMILES notation for 15-fluoro-4-methyl-6-(9-methylsulfonyl-9-azabicyclo[3.3.1]non-2-en-3-yl)-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene?
The canonical SMILES for 15-fluoro-4-methyl-6-(9-methylsulfonyl-9-azabicyclo[3.3.1]non-2-en-3-yl)-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene is CN1C=C2C(=C(C3=CC4CCCC(C3)N4S(C)(=O)=O)C1)NN=C1C=Cc3cc(F)cc2c31.
What is the InChIKey of 15-fluoro-4-methyl-6-(9-methylsulfonyl-9-azabicyclo[3.3.1]non-2-en-3-yl)-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene?
The InChIKey is IEEFBBXNEOXGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O2S/c1-28-12-20(15-9-17-4-3-5-18(10-15)29(17)32(2,30)31)24-21(13-28)19-11-16(25)8-14-6-7-22(23(14)19)26-27-24/h6-9,11,13,17-18,27H,3-5,10,12H2,1-2H3.
What are the key properties of 15-fluoro-4-methyl-6-(9-methylsulfonyl-9-azabicyclo[3.3.1]non-2-en-3-yl)-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene?
15-fluoro-4-methyl-6-(9-methylsulfonyl-9-azabicyclo[3.3.1]non-2-en-3-yl)-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene has a molecular weight of 452.56 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 15-fluoro-4-methyl-6-(9-methylsulfonyl-9-azabicyclo[3.3.1]non-2-en-3-yl)-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene is sourced from PubChem (CID 118274214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).