12-[(3-fluorophenyl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene

C20H23FN4 — CID 46962394

IUPAC12-[(3-fluorophenyl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
SMILESFc1cccc(CN2C3CCC2c2cnc(N4CCCC4)nc2C3)c1
InChIInChI=1S/C20H23FN4/c21-15-5-3-4-14(10-15)13-25-16-6-7-19(25)17-12-22-20(23-18(17)11-16)24-8-1-2-9-24/h3-5,10,12,16,19H,1-2,6-9,11,13H2
InChIKeyRGGVZXVJVFHYNS-UHFFFAOYSA-N
MW338.43 g/mol
LogP3.48
Rot. Bonds3

About 12-[(3-fluorophenyl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene

12-[(3-fluorophenyl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene (PubChem CID 46962394) has the molecular formula C20H23FN4 and a molecular weight of 338.43 g/mol. Its IUPAC name is 12-[(3-fluorophenyl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene.

Molecular Properties

Compound Name12-[(3-fluorophenyl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
PubChem CID46962394
Molecular FormulaC20H23FN4
Molecular Weight338.43 g/mol
Exact Mass338.19
IUPAC Name12-[(3-fluorophenyl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
SMILESFc1cccc(CN2C3CCC2c2cnc(N4CCCC4)nc2C3)c1
InChIInChI=1S/C20H23FN4/c21-15-5-3-4-14(10-15)13-25-16-6-7-19(25)17-12-22-20(23-18(17)11-16)24-8-1-2-9-24/h3-5,10,12,16,19H,1-2,6-9,11,13H2
InChIKeyRGGVZXVJVFHYNS-UHFFFAOYSA-N
XLogP3.48
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 12-[(3-fluorophenyl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The IUPAC name of 12-[(3-fluorophenyl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene (CID 46962394) is 12-[(3-fluorophenyl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene.
What is the SMILES notation for 12-[(3-fluorophenyl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The canonical SMILES for 12-[(3-fluorophenyl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene is Fc1cccc(CN2C3CCC2c2cnc(N4CCCC4)nc2C3)c1.
What is the InChIKey of 12-[(3-fluorophenyl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The InChIKey is RGGVZXVJVFHYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4/c21-15-5-3-4-14(10-15)13-25-16-6-7-19(25)17-12-22-20(23-18(17)11-16)24-8-1-2-9-24/h3-5,10,12,16,19H,1-2,6-9,11,13H2.
What are the key properties of 12-[(3-fluorophenyl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
12-[(3-fluorophenyl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene has a molecular weight of 338.43 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(3-fluorophenyl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene is sourced from PubChem (CID 46962394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).