[4-fluoro-4-[2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9-tetraen-7-yl)ethyl]cyclohexyl]-piperidin-1-ylmethanone

C23H31FN4O — CID 142610968

IUPAC[4-fluoro-4-[2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9-tetraen-7-yl)ethyl]cyclohexyl]-piperidin-1-ylmethanone
SMILESO=C(C1CCC(F)(CCC2C3=C(CCC=N3)c3cncn32)CC1)N1CCCCC1
InChIInChI=1S/C23H31FN4O/c24-23(9-6-17(7-10-23)22(29)27-13-2-1-3-14-27)11-8-19-21-18(5-4-12-26-21)20-15-25-16-28(19)20/h12,15-17,19H,1-11,13-14H2
InChIKeyMHDJDMWWSFDODW-UHFFFAOYSA-N
MW398.53 g/mol
LogP4.70
Rot. Bonds4

About [4-fluoro-4-[2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9-tetraen-7-yl)ethyl]cyclohexyl]-piperidin-1-ylmethanone

[4-fluoro-4-[2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9-tetraen-7-yl)ethyl]cyclohexyl]-piperidin-1-ylmethanone (PubChem CID 142610968) has the molecular formula C23H31FN4O and a molecular weight of 398.53 g/mol. Its IUPAC name is [4-fluoro-4-[2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9-tetraen-7-yl)ethyl]cyclohexyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[4-fluoro-4-[2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9-tetraen-7-yl)ethyl]cyclohexyl]-piperidin-1-ylmethanone
PubChem CID142610968
Molecular FormulaC23H31FN4O
Molecular Weight398.53 g/mol
Exact Mass398.25
IUPAC Name[4-fluoro-4-[2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9-tetraen-7-yl)ethyl]cyclohexyl]-piperidin-1-ylmethanone
SMILESO=C(C1CCC(F)(CCC2C3=C(CCC=N3)c3cncn32)CC1)N1CCCCC1
InChIInChI=1S/C23H31FN4O/c24-23(9-6-17(7-10-23)22(29)27-13-2-1-3-14-27)11-8-19-21-18(5-4-12-26-21)20-15-25-16-28(19)20/h12,15-17,19H,1-11,13-14H2
InChIKeyMHDJDMWWSFDODW-UHFFFAOYSA-N
XLogP4.70
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-fluoro-4-[2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9-tetraen-7-yl)ethyl]cyclohexyl]-piperidin-1-ylmethanone with MolForge

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Related Compounds

4-fluoro-4-[2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]cyclohexane-1-carboxylic acid;[4-fluoro-4-[2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]cyclohexyl]-piperidin-1-ylmethanone;piperidine
CID 158886370
4-fluoro-4-[2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]cyclohexan-1-ol
CID 161136333
4-fluoro-4-[2-(12-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl)ethyl]cyclohexan-1-ol
CID 118917040
1-(1-fluorocyclohexyl)-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol;tris([4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]-piperidin-1-ylmethanone);4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]-N,N-dimethylcyclohexane-1-carboxamide;2-[4-fluoro-4-[2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]acetamide
CID 161109095
[4-fluoro-4-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]methanol
CID 118916947
[4-[2-[6-[(E)-1-chloroprop-1-enyl]-7-methyl-5H-pyrrolo[1,2-c]imidazol-5-yl]ethyl]-4-fluorocyclohexyl]methanol
CID 142610990
7-[2-(1-fluorocyclohexyl)ethyl]-12-methyl-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene
CID 142610979
(4-methylidenecyclohexyl)-piperidin-1-ylmethanone
CID 90711558
[4-(azepane-1-carbonyl)piperidin-1-yl]-cyclopentylmethanone
CID 134029844
cyclohexyl(piperidin-1-yl)methanone
CID 12760854
cycloheptyl(pyrrolidin-1-yl)methanone
CID 62778687
1-cyclohexyl-2-(10-methoxy-4,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl)ethanol;deuterioethane;7-[2-(1-fluorocyclohexyl)ethyl]-10-methoxy-4,6,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene;methane
CID 162266419

Frequently Asked Questions

What is the IUPAC name of [4-fluoro-4-[2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9-tetraen-7-yl)ethyl]cyclohexyl]-piperidin-1-ylmethanone?
The IUPAC name of [4-fluoro-4-[2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9-tetraen-7-yl)ethyl]cyclohexyl]-piperidin-1-ylmethanone (CID 142610968) is [4-fluoro-4-[2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9-tetraen-7-yl)ethyl]cyclohexyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [4-fluoro-4-[2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9-tetraen-7-yl)ethyl]cyclohexyl]-piperidin-1-ylmethanone?
The canonical SMILES for [4-fluoro-4-[2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9-tetraen-7-yl)ethyl]cyclohexyl]-piperidin-1-ylmethanone is O=C(C1CCC(F)(CCC2C3=C(CCC=N3)c3cncn32)CC1)N1CCCCC1.
What is the InChIKey of [4-fluoro-4-[2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9-tetraen-7-yl)ethyl]cyclohexyl]-piperidin-1-ylmethanone?
The InChIKey is MHDJDMWWSFDODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN4O/c24-23(9-6-17(7-10-23)22(29)27-13-2-1-3-14-27)11-8-19-21-18(5-4-12-26-21)20-15-25-16-28(19)20/h12,15-17,19H,1-11,13-14H2.
What are the key properties of [4-fluoro-4-[2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9-tetraen-7-yl)ethyl]cyclohexyl]-piperidin-1-ylmethanone?
[4-fluoro-4-[2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9-tetraen-7-yl)ethyl]cyclohexyl]-piperidin-1-ylmethanone has a molecular weight of 398.53 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-4-[2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9-tetraen-7-yl)ethyl]cyclohexyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 142610968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).