2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-11-(3-fluorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene

C22H25FN4 — CID 1441247

IUPAC2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-11-(3-fluorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
SMILESC[C@@H]1C[C@H](C)CN(c2c3c(nc4cc(-c5cccc(F)c5)nn24)CCC3)C1
InChIInChI=1S/C22H25FN4/c1-14-9-15(2)13-26(12-14)22-18-7-4-8-19(18)24-21-11-20(25-27(21)22)16-5-3-6-17(23)10-16/h3,5-6,10-11,14-15H,4,7-9,12-13H2,1-2H3/t14-,15+
InChIKeyKINUPNAIOFYFBF-GASCZTMLSA-N
MW364.47 g/mol
LogP4.51
Rot. Bonds2

About 2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-11-(3-fluorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene

2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-11-(3-fluorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene (PubChem CID 1441247) has the molecular formula C22H25FN4 and a molecular weight of 364.47 g/mol. Its IUPAC name is 2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-11-(3-fluorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene.

Molecular Properties

Compound Name2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-11-(3-fluorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
PubChem CID1441247
Molecular FormulaC22H25FN4
Molecular Weight364.47 g/mol
Exact Mass364.21
IUPAC Name2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-11-(3-fluorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
SMILESC[C@@H]1C[C@H](C)CN(c2c3c(nc4cc(-c5cccc(F)c5)nn24)CCC3)C1
InChIInChI=1S/C22H25FN4/c1-14-9-15(2)13-26(12-14)22-18-7-4-8-19(18)24-21-11-20(25-27(21)22)16-5-3-6-17(23)10-16/h3,5-6,10-11,14-15H,4,7-9,12-13H2,1-2H3/t14-,15+
InChIKeyKINUPNAIOFYFBF-GASCZTMLSA-N
XLogP4.51
TPSA33.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-11-(3-fluorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-11-(3-methylphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
CID 1441230
2-(3-fluorophenyl)-9-(3-methylpiperidin-1-yl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline
CID 3230127
2-chloro-11-(3-fluorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
CID 18524600
9-[4-(2-ethoxyethyl)piperazin-1-yl]-2-(3-fluorophenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline
CID 3230152
1-[2-(3-methylphenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]piperidin-4-ol
CID 1441698
N'-[2-(3-fluorophenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]-N,N,2,2-tetramethylpropane-1,3-diamine
CID 1441779
2-(3-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-amine
CID 3230144
N-[(2-chlorophenyl)methyl]-2-(3-fluorophenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-amine
CID 3230142
1-[4-[4-[2-(3-methylphenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]piperazin-1-yl]phenyl]ethanone
CID 1441727
7-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-(3-methoxyphenyl)-5-phenylpyrazolo[1,5-a]pyrimidine
CID 7440837
7-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-(4-methoxyphenyl)-5,6-dimethylpyrazolo[1,5-a]pyrimidine
CID 1441109
7-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(4-methoxyphenyl)-5,6-dimethylpyrazolo[1,5-a]pyrimidine
CID 1441107

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-11-(3-fluorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene?
The IUPAC name of 2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-11-(3-fluorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene (CID 1441247) is 2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-11-(3-fluorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene.
What is the SMILES notation for 2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-11-(3-fluorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene?
The canonical SMILES for 2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-11-(3-fluorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene is C[C@@H]1C[C@H](C)CN(c2c3c(nc4cc(-c5cccc(F)c5)nn24)CCC3)C1.
What is the InChIKey of 2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-11-(3-fluorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene?
The InChIKey is KINUPNAIOFYFBF-GASCZTMLSA-N. The full InChI is InChI=1S/C22H25FN4/c1-14-9-15(2)13-26(12-14)22-18-7-4-8-19(18)24-21-11-20(25-27(21)22)16-5-3-6-17(23)10-16/h3,5-6,10-11,14-15H,4,7-9,12-13H2,1-2H3/t14-,15+.
What are the key properties of 2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-11-(3-fluorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene?
2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-11-(3-fluorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene has a molecular weight of 364.47 g/mol, XLogP of 4.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-11-(3-fluorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene is sourced from PubChem (CID 1441247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).