7-[2-(1-fluorocyclohexyl)ethyl]-12-methyl-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene

C18H22FN3 — CID 142610979

IUPAC7-[2-(1-fluorocyclohexyl)ethyl]-12-methyl-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene
SMILESCc1ccnc2c1-c1cncn1C2CCC1(F)CCCCC1
InChIInChI=1S/C18H22FN3/c1-13-6-10-21-17-14(22-12-20-11-15(22)16(13)17)5-9-18(19)7-3-2-4-8-18/h6,10-12,14H,2-5,7-9H2,1H3
InChIKeyNQDOGJXWQHAKDL-UHFFFAOYSA-N
MW299.39 g/mol
LogP4.61
Rot. Bonds3

About 7-[2-(1-fluorocyclohexyl)ethyl]-12-methyl-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene

7-[2-(1-fluorocyclohexyl)ethyl]-12-methyl-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene (PubChem CID 142610979) has the molecular formula C18H22FN3 and a molecular weight of 299.39 g/mol. Its IUPAC name is 7-[2-(1-fluorocyclohexyl)ethyl]-12-methyl-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene.

Molecular Properties

Compound Name7-[2-(1-fluorocyclohexyl)ethyl]-12-methyl-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene
PubChem CID142610979
Molecular FormulaC18H22FN3
Molecular Weight299.39 g/mol
Exact Mass299.18
IUPAC Name7-[2-(1-fluorocyclohexyl)ethyl]-12-methyl-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene
SMILESCc1ccnc2c1-c1cncn1C2CCC1(F)CCCCC1
InChIInChI=1S/C18H22FN3/c1-13-6-10-21-17-14(22-12-20-11-15(22)16(13)17)5-9-18(19)7-3-2-4-8-18/h6,10-12,14H,2-5,7-9H2,1H3
InChIKeyNQDOGJXWQHAKDL-UHFFFAOYSA-N
XLogP4.61
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(1-fluorocyclohexyl)ethyl]-12-methyl-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene?
The IUPAC name of 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) is 7-[2-(1-fluorocyclohexyl)ethyl]-12-methyl-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene.
What is the SMILES notation for 7-[2-(1-fluorocyclohexyl)ethyl]-12-methyl-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene?
The canonical SMILES for 7-[2-(1-fluorocyclohexyl)ethyl]-12-methyl-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene is Cc1ccnc2c1-c1cncn1C2CCC1(F)CCCCC1.
What is the InChIKey of 7-[2-(1-fluorocyclohexyl)ethyl]-12-methyl-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene?
The InChIKey is NQDOGJXWQHAKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3/c1-13-6-10-21-17-14(22-12-20-11-15(22)16(13)17)5-9-18(19)7-3-2-4-8-18/h6,10-12,14H,2-5,7-9H2,1H3.
What are the key properties of 7-[2-(1-fluorocyclohexyl)ethyl]-12-methyl-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene?
7-[2-(1-fluorocyclohexyl)ethyl]-12-methyl-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene has a molecular weight of 299.39 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(1-fluorocyclohexyl)ethyl]-12-methyl-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene is sourced from PubChem (CID 142610979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).