15-fluoro-4-methyl-6-[(1R,5S)-8-methylsulfonyl-8-azabicyclo[3.2.1]oct-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

C23H23FN4O2S — CID 118274201

IUPAC15-fluoro-4-methyl-6-[(1R,5S)-8-methylsulfonyl-8-azabicyclo[3.2.1]oct-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=C[C@H]4CC[C@@H](C3)N4S(C)(=O)=O)C1)NN=C1C=Cc3cc(F)cc2c31
InChIInChI=1S/C23H23FN4O2S/c1-27-11-19(14-8-16-4-5-17(9-14)28(16)31(2,29)30)23-20(12-27)18-10-15(24)7-13-3-6-21(22(13)18)25-26-23/h3,6-8,10,12,16-17,26H,4-5,9,11H2,1-2H3/t16-,17+/m1/s1
InChIKeyURHZRXGZFOQEFL-SJORKVTESA-N
MW438.53 g/mol
LogP2.82
Rot. Bonds2

About 15-fluoro-4-methyl-6-[(1R,5S)-8-methylsulfonyl-8-azabicyclo[3.2.1]oct-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-[(1R,5S)-8-methylsulfonyl-8-azabicyclo[3.2.1]oct-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 118274201) has the molecular formula C23H23FN4O2S and a molecular weight of 438.53 g/mol. Its IUPAC name is 15-fluoro-4-methyl-6-[(1R,5S)-8-methylsulfonyl-8-azabicyclo[3.2.1]oct-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-[(1R,5S)-8-methylsulfonyl-8-azabicyclo[3.2.1]oct-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 CID118274201
Molecular FormulaC23H23FN4O2S
Molecular Weight438.53 g/mol
Exact Mass438.15
IUPAC Name15-fluoro-4-methyl-6-[(1R,5S)-8-methylsulfonyl-8-azabicyclo[3.2.1]oct-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=C[C@H]4CC[C@@H](C3)N4S(C)(=O)=O)C1)NN=C1C=Cc3cc(F)cc2c31
InChIInChI=1S/C23H23FN4O2S/c1-27-11-19(14-8-16-4-5-17(9-14)28(16)31(2,29)30)23-20(12-27)18-10-15(24)7-13-3-6-21(22(13)18)25-26-23/h3,6-8,10,12,16-17,26H,4-5,9,11H2,1-2H3/t16-,17+/m1/s1
InChIKeyURHZRXGZFOQEFL-SJORKVTESA-N
XLogP2.82
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 15-fluoro-4-methyl-6-[(1R,5S)-8-methylsulfonyl-8-azabicyclo[3.2.1]oct-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-[(1R,5S)-8-methylsulfonyl-8-azabicyclo[3.2.1]oct-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-[(1R,5S)-8-methylsulfonyl-8-azabicyclo[3.2.1]oct-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 118274201) is 15-fluoro-4-methyl-6-[(1R,5S)-8-methylsulfonyl-8-azabicyclo[3.2.1]oct-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-[(1R,5S)-8-methylsulfonyl-8-azabicyclo[3.2.1]oct-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-[(1R,5S)-8-methylsulfonyl-8-azabicyclo[3.2.1]oct-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=C[C@H]4CC[C@@H](C3)N4S(C)(=O)=O)C1)NN=C1C=Cc3cc(F)cc2c31.
What is the InChIKey of 15-fluoro-4-methyl-6-[(1R,5S)-8-methylsulfonyl-8-azabicyclo[3.2.1]oct-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 URHZRXGZFOQEFL-SJORKVTESA-N. The full InChI is InChI=1S/C23H23FN4O2S/c1-27-11-19(14-8-16-4-5-17(9-14)28(16)31(2,29)30)23-20(12-27)18-10-15(24)7-13-3-6-21(22(13)18)25-26-23/h3,6-8,10,12,16-17,26H,4-5,9,11H2,1-2H3/t16-,17+/m1/s1.
What are the key properties of 15-fluoro-4-methyl-6-[(1R,5S)-8-methylsulfonyl-8-azabicyclo[3.2.1]oct-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-[(1R,5S)-8-methylsulfonyl-8-azabicyclo[3.2.1]oct-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 438.53 g/mol, XLogP of 2.82, 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-[(1R,5S)-8-methylsulfonyl-8-azabicyclo[3.2.1]oct-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 118274201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).