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

C27H30FN3O3 — CID 56597840

IUPAC4-[2-[8-[(4-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]-1-methylcyclohexane-1-carboxylic acid
SMILESCC1(C(=O)O)CCC(CC(=O)N2CCc3c(n(Cc4ccc(F)cc4)c4ncccc34)C2)CC1
InChIInChI=1S/C27H30FN3O3/c1-27(26(33)34)11-8-18(9-12-27)15-24(32)30-14-10-21-22-3-2-13-29-25(22)31(23(21)17-30)16-19-4-6-20(28)7-5-19/h2-7,13,18H,8-12,14-17H2,1H3,(H,33,34)
InChIKeyNLIYUFZAKALEIM-UHFFFAOYSA-N
MW463.55 g/mol
LogP4.78
Rot. Bonds5

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

4-[2-[8-[(4-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 56597840) has the molecular formula C27H30FN3O3 and a molecular weight of 463.55 g/mol. Its IUPAC name is 4-[2-[8-[(4-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-[8-[(4-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]-1-methylcyclohexane-1-carboxylic acid
PubChem CID56597840
Molecular FormulaC27H30FN3O3
Molecular Weight463.55 g/mol
Exact Mass463.23
IUPAC Name4-[2-[8-[(4-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]-1-methylcyclohexane-1-carboxylic acid
SMILESCC1(C(=O)O)CCC(CC(=O)N2CCc3c(n(Cc4ccc(F)cc4)c4ncccc34)C2)CC1
InChIInChI=1S/C27H30FN3O3/c1-27(26(33)34)11-8-18(9-12-27)15-24(32)30-14-10-21-22-3-2-13-29-25(22)31(23(21)17-30)16-19-4-6-20(28)7-5-19/h2-7,13,18H,8-12,14-17H2,1H3,(H,33,34)
InChIKeyNLIYUFZAKALEIM-UHFFFAOYSA-N
XLogP4.78
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.55
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[8-[(4-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]-1-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-[2-[8-[(4-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]-1-methylcyclohexane-1-carboxylic acid (CID 56597840) is 4-[2-[8-[(4-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]-1-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[2-[8-[(4-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]-1-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[2-[8-[(4-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]-1-methylcyclohexane-1-carboxylic acid is CC1(C(=O)O)CCC(CC(=O)N2CCc3c(n(Cc4ccc(F)cc4)c4ncccc34)C2)CC1.
What is the InChIKey of 4-[2-[8-[(4-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]-1-methylcyclohexane-1-carboxylic acid?
The InChIKey is NLIYUFZAKALEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O3/c1-27(26(33)34)11-8-18(9-12-27)15-24(32)30-14-10-21-22-3-2-13-29-25(22)31(23(21)17-30)16-19-4-6-20(28)7-5-19/h2-7,13,18H,8-12,14-17H2,1H3,(H,33,34).
What are the key properties of 4-[2-[8-[(4-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]-1-methylcyclohexane-1-carboxylic acid?
4-[2-[8-[(4-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 463.55 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[8-[(4-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 56597840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).