15-fluoro-4-methyl-6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-5-yl)-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene

C21H21FN4O2S — CID 118274162

IUPAC15-fluoro-4-methyl-6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-5-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=CCCN(S(C)(=O)=O)C3)C1)NN=C1C=Cc3cc(F)cc2c31
InChIInChI=1S/C21H21FN4O2S/c1-25-11-17(14-4-3-7-26(10-14)29(2,27)28)21-18(12-25)16-9-15(22)8-13-5-6-19(20(13)16)23-24-21/h4-6,8-9,12,24H,3,7,10-11H2,1-2H3
InChIKeyBOUHXOJCFPDEQG-UHFFFAOYSA-N
MW412.49 g/mol
LogP2.29
Rot. Bonds2

About 15-fluoro-4-methyl-6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-5-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-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-5-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 118274162) has the molecular formula C21H21FN4O2S and a molecular weight of 412.49 g/mol. Its IUPAC name is 15-fluoro-4-methyl-6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-5-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-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-5-yl)-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene
PubChem CID118274162
Molecular FormulaC21H21FN4O2S
Molecular Weight412.49 g/mol
Exact Mass412.14
IUPAC Name15-fluoro-4-methyl-6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-5-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=CCCN(S(C)(=O)=O)C3)C1)NN=C1C=Cc3cc(F)cc2c31
InChIInChI=1S/C21H21FN4O2S/c1-25-11-17(14-4-3-7-26(10-14)29(2,27)28)21-18(12-25)16-9-15(22)8-13-5-6-19(20(13)16)23-24-21/h4-6,8-9,12,24H,3,7,10-11H2,1-2H3
InChIKeyBOUHXOJCFPDEQG-UHFFFAOYSA-N
XLogP2.29
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 15-fluoro-4-methyl-6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-5-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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Related Compounds

15-fluoro-6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-4-propyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene
CID 118274087
15-fluoro-4-methyl-6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene
CID 118274118
1,10-difluoro-7-methyl-5-[1-(methylsulfonyl)-1,2,3,6-tetrahydropyridin-4-yl]-6,7-dihydro-4H-3,4,7-triazadibenzo[cd,f]azulene
CID 118274125
1,10-difluoro-7-methyl-5-(1,2,3,6-tetrahydropyridin-4-yl)-6,7-dihydro-4H-3,4,7-triazadibenzo[cd,f]azulene
CID 118274132
(5R)-5-ethyl-15-fluoro-4-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene
CID 118274138
(5S)-5-ethyl-15-fluoro-4-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene
CID 118274181
15-fluoro-4-methyl-6-(2,3,6,7-tetrahydro-1H-azepin-4-yl)-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene
CID 118274191
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
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
6-ethyl-10-fluoro-7-methyl-5-[1-(methylsulfonyl)-1,2,3,6-tetrahydropyridin-4-yl]-6,7-dihydro-4H-3,4,7-triazadibenzo[cd,f]azulene
CID 118274222
2-[4-(15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaen-6-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanesulfonamide
CID 118274235
6-(3,3-dimethyl-2,6-dihydro-1H-pyridin-4-yl)-15-fluoro-4-methyl-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene
CID 118274257

Frequently Asked Questions

What is the IUPAC name of 15-fluoro-4-methyl-6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-5-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-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-5-yl)-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene (CID 118274162) is 15-fluoro-4-methyl-6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-5-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-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-5-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-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-5-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=CCCN(S(C)(=O)=O)C3)C1)NN=C1C=Cc3cc(F)cc2c31.
What is the InChIKey of 15-fluoro-4-methyl-6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-5-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 BOUHXOJCFPDEQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O2S/c1-25-11-17(14-4-3-7-26(10-14)29(2,27)28)21-18(12-25)16-9-15(22)8-13-5-6-19(20(13)16)23-24-21/h4-6,8-9,12,24H,3,7,10-11H2,1-2H3.
What are the key properties of 15-fluoro-4-methyl-6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-5-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-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-5-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 412.49 g/mol, XLogP of 2.29, 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-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-5-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 118274162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).