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]cyclohexane-1-carboxylic acid

C26H28FN3O3 — CID 56597396

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]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CC(=O)N2CCc3c(n(Cc4cccc(F)c4)c4ncccc34)C2)CC1
InChIInChI=1S/C26H28FN3O3/c27-20-4-1-3-18(13-20)15-30-23-16-29(12-10-21(23)22-5-2-11-28-25(22)30)24(31)14-17-6-8-19(9-7-17)26(32)33/h1-5,11,13,17,19H,6-10,12,14-16H2,(H,32,33)
InChIKeyWVIXCWOWBSFYJV-UHFFFAOYSA-N
MW449.53 g/mol
LogP4.39
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]cyclohexane-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]cyclohexane-1-carboxylic acid (PubChem CID 56597396) has the molecular formula C26H28FN3O3 and a molecular weight of 449.53 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]cyclohexane-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]cyclohexane-1-carboxylic acid
PubChem CID56597396
Molecular FormulaC26H28FN3O3
Molecular Weight449.53 g/mol
Exact Mass449.21
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]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CC(=O)N2CCc3c(n(Cc4cccc(F)c4)c4ncccc34)C2)CC1
InChIInChI=1S/C26H28FN3O3/c27-20-4-1-3-18(13-20)15-30-23-16-29(12-10-21(23)22-5-2-11-28-25(22)30)24(31)14-17-6-8-19(9-7-17)26(32)33/h1-5,11,13,17,19H,6-10,12,14-16H2,(H,32,33)
InChIKeyWVIXCWOWBSFYJV-UHFFFAOYSA-N
XLogP4.39
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 54.39
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]cyclohexane-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]cyclohexane-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]cyclohexane-1-carboxylic acid (CID 56597396) 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]cyclohexane-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]cyclohexane-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]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(CC(=O)N2CCc3c(n(Cc4cccc(F)c4)c4ncccc34)C2)CC1.
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]cyclohexane-1-carboxylic acid?
The InChIKey is WVIXCWOWBSFYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O3/c27-20-4-1-3-18(13-20)15-30-23-16-29(12-10-21(23)22-5-2-11-28-25(22)30)24(31)14-17-6-8-19(9-7-17)26(32)33/h1-5,11,13,17,19H,6-10,12,14-16H2,(H,32,33).
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]cyclohexane-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]cyclohexane-1-carboxylic acid has a molecular weight of 449.53 g/mol, XLogP of 4.39, 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]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 56597396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).