3-(2,7-dimethylindazol-5-yl)-5-fluoro-7-(2,3,6,7-tetrahydro-1H-azepin-4-yl)cinnoline

C23H22FN5 — CID 146585392

IUPAC3-(2,7-dimethylindazol-5-yl)-5-fluoro-7-(2,3,6,7-tetrahydro-1H-azepin-4-yl)cinnoline
SMILESCc1cc(-c2cc3c(F)cc(C4=CCCNCC4)cc3nn2)cc2cn(C)nc12
InChIInChI=1S/C23H22FN5/c1-14-8-17(9-18-13-29(2)28-23(14)18)21-12-19-20(24)10-16(11-22(19)27-26-21)15-4-3-6-25-7-5-15/h4,8-13,25H,3,5-7H2,1-2H3
InChIKeyGMCXSDXJYRDWDX-UHFFFAOYSA-N
MW387.46 g/mol
LogP4.40
Rot. Bonds2

About 3-(2,7-dimethylindazol-5-yl)-5-fluoro-7-(2,3,6,7-tetrahydro-1H-azepin-4-yl)cinnoline

3-(2,7-dimethylindazol-5-yl)-5-fluoro-7-(2,3,6,7-tetrahydro-1H-azepin-4-yl)cinnoline (PubChem CID 146585392) has the molecular formula C23H22FN5 and a molecular weight of 387.46 g/mol. Its IUPAC name is 3-(2,7-dimethylindazol-5-yl)-5-fluoro-7-(2,3,6,7-tetrahydro-1H-azepin-4-yl)cinnoline.

Molecular Properties

Compound Name3-(2,7-dimethylindazol-5-yl)-5-fluoro-7-(2,3,6,7-tetrahydro-1H-azepin-4-yl)cinnoline
PubChem CID146585392
Molecular FormulaC23H22FN5
Molecular Weight387.46 g/mol
Exact Mass387.19
IUPAC Name3-(2,7-dimethylindazol-5-yl)-5-fluoro-7-(2,3,6,7-tetrahydro-1H-azepin-4-yl)cinnoline
SMILESCc1cc(-c2cc3c(F)cc(C4=CCCNCC4)cc3nn2)cc2cn(C)nc12
InChIInChI=1S/C23H22FN5/c1-14-8-17(9-18-13-29(2)28-23(14)18)21-12-19-20(24)10-16(11-22(19)27-26-21)15-4-3-6-25-7-5-15/h4,8-13,25H,3,5-7H2,1-2H3
InChIKeyGMCXSDXJYRDWDX-UHFFFAOYSA-N
XLogP4.40
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(2,7-dimethylindazol-5-yl)-5-fluoro-7-(2,3,6,7-tetrahydro-1H-azepin-4-yl)cinnoline with MolForge

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Related Compounds

5-[5-fluoro-7-(1,2,3,6-tetrahydropyridin-4-yl)cinnolin-3-yl]-2-methylindazole-7-carbonitrile;hydrochloride
CID 146585473
8-(2,7-dimethylindazol-5-yl)-6-fluoro-2-piperidin-4-ylquinoline
CID 174159605
5-(3-fluoro-4-propan-2-ylphenyl)-2,7-dimethylindazole
CID 171760423
7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-fluoro-3-(1-methylpiperidin-4-yl)-1,2,4-benzotriazine;7-(2,7-dimethylindazol-5-yl)-5-fluoro-3-piperidin-4-ylisoquinoline;dihydrochloride
CID 159964386
6-(2,7-dimethylindazol-5-yl)-3-piperidin-4-ylquinazolin-4-one
CID 156888169
2-chloro-6-(2,7-dimethylindazol-5-yl)-8-fluoroquinoline
CID 142492191
ethane;7-fluoro-2,5-dimethylindazole;2,5,7-trimethylindazole
CID 156888629
6-(azocan-5-yl)-2-(2,7-dimethylindazol-5-yl)imidazo[2,1-b][1,3]thiazole
CID 178050596
ethane;2,5,7-trimethylindazole
CID 156845071
7-(2,7-dimethylindazol-5-yl)-3-piperidin-4-ylisoquinoline;6-(2,7-dimethylindazol-5-yl)-2-piperidin-4-ylquinoxaline
CID 161237062
3-(2,7-dimethylindazol-5-yl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-[1,3]thiazolo[4,5-c]pyridazin-6-amine
CID 150928931
6-(2,7-dimethylindazol-5-yl)-7-methyl-4-piperidin-4-yl-[1,3]thiazolo[4,5-c]pyridin-2-amine;hydrochloride
CID 156757727

Frequently Asked Questions

What is the IUPAC name of 3-(2,7-dimethylindazol-5-yl)-5-fluoro-7-(2,3,6,7-tetrahydro-1H-azepin-4-yl)cinnoline?
The IUPAC name of 3-(2,7-dimethylindazol-5-yl)-5-fluoro-7-(2,3,6,7-tetrahydro-1H-azepin-4-yl)cinnoline (CID 146585392) is 3-(2,7-dimethylindazol-5-yl)-5-fluoro-7-(2,3,6,7-tetrahydro-1H-azepin-4-yl)cinnoline.
What is the SMILES notation for 3-(2,7-dimethylindazol-5-yl)-5-fluoro-7-(2,3,6,7-tetrahydro-1H-azepin-4-yl)cinnoline?
The canonical SMILES for 3-(2,7-dimethylindazol-5-yl)-5-fluoro-7-(2,3,6,7-tetrahydro-1H-azepin-4-yl)cinnoline is Cc1cc(-c2cc3c(F)cc(C4=CCCNCC4)cc3nn2)cc2cn(C)nc12.
What is the InChIKey of 3-(2,7-dimethylindazol-5-yl)-5-fluoro-7-(2,3,6,7-tetrahydro-1H-azepin-4-yl)cinnoline?
The InChIKey is GMCXSDXJYRDWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5/c1-14-8-17(9-18-13-29(2)28-23(14)18)21-12-19-20(24)10-16(11-22(19)27-26-21)15-4-3-6-25-7-5-15/h4,8-13,25H,3,5-7H2,1-2H3.
What are the key properties of 3-(2,7-dimethylindazol-5-yl)-5-fluoro-7-(2,3,6,7-tetrahydro-1H-azepin-4-yl)cinnoline?
3-(2,7-dimethylindazol-5-yl)-5-fluoro-7-(2,3,6,7-tetrahydro-1H-azepin-4-yl)cinnoline has a molecular weight of 387.46 g/mol, XLogP of 4.40, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,7-dimethylindazol-5-yl)-5-fluoro-7-(2,3,6,7-tetrahydro-1H-azepin-4-yl)cinnoline is sourced from PubChem (CID 146585392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).