4-[2-[8-[(3-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylic acid

C28H30FN3O3 — CID 56597531

IUPAC4-[2-[8-[(3-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESO=C(CC12CCC(C(=O)O)(CC1)CC2)N1CCc2c(n(Cc3cccc(F)c3)c3ncccc23)C1
InChIInChI=1S/C28H30FN3O3/c29-20-4-1-3-19(15-20)17-32-23-18-31(14-6-21(23)22-5-2-13-30-25(22)32)24(33)16-27-7-10-28(11-8-27,12-9-27)26(34)35/h1-5,13,15H,6-12,14,16-18H2,(H,34,35)
InChIKeyNPCCQOYUMTWOFI-UHFFFAOYSA-N
MW475.56 g/mol
LogP4.92
Rot. Bonds5

About 4-[2-[8-[(3-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylic acid

4-[2-[8-[(3-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 56597531) has the molecular formula C28H30FN3O3 and a molecular weight of 475.56 g/mol. Its IUPAC name is 4-[2-[8-[(3-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-[8-[(3-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylic acid
PubChem CID56597531
Molecular FormulaC28H30FN3O3
Molecular Weight475.56 g/mol
Exact Mass475.23
IUPAC Name4-[2-[8-[(3-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESO=C(CC12CCC(C(=O)O)(CC1)CC2)N1CCc2c(n(Cc3cccc(F)c3)c3ncccc23)C1
InChIInChI=1S/C28H30FN3O3/c29-20-4-1-3-19(15-20)17-32-23-18-31(14-6-21(23)22-5-2-13-30-25(22)32)24(33)16-27-7-10-28(11-8-27,12-9-27)26(34)35/h1-5,13,15H,6-12,14,16-18H2,(H,34,35)
InChIKeyNPCCQOYUMTWOFI-UHFFFAOYSA-N
XLogP4.92
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.56
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[2-[8-[(3-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[8-[(3-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The IUPAC name of 4-[2-[8-[(3-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylic acid (CID 56597531) is 4-[2-[8-[(3-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylic acid.
What is the SMILES notation for 4-[2-[8-[(3-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The canonical SMILES for 4-[2-[8-[(3-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylic acid is O=C(CC12CCC(C(=O)O)(CC1)CC2)N1CCc2c(n(Cc3cccc(F)c3)c3ncccc23)C1.
What is the InChIKey of 4-[2-[8-[(3-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The InChIKey is NPCCQOYUMTWOFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN3O3/c29-20-4-1-3-19(15-20)17-32-23-18-31(14-6-21(23)22-5-2-13-30-25(22)32)24(33)16-27-7-10-28(11-8-27,12-9-27)26(34)35/h1-5,13,15H,6-12,14,16-18H2,(H,34,35).
What are the key properties of 4-[2-[8-[(3-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylic acid?
4-[2-[8-[(3-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 475.56 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[8-[(3-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 56597531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).