2-(4-fluorophenyl)-3-[methyl-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]amino]quinoxaline-6-carboxylic acid

C28H33FN4O4 — CID 123437224

About 2-(4-fluorophenyl)-3-[methyl-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]amino]quinoxaline-6-carboxylic acid

2-(4-fluorophenyl)-3-[methyl-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]amino]quinoxaline-6-carboxylic acid (PubChem CID 123437224) has the molecular formula C28H33FN4O4 and a molecular weight of 508.59 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-3-[methyl-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]amino]quinoxaline-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)-3-[methyl-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]amino]quinoxaline-6-carboxylic acid
• PubChem CID: 123437224
• Molecular Formula: C28H33FN4O4
• Molecular Weight: 508.59 g/mol
• Exact Mass: 508.25
• IUPAC Name: 2-(4-fluorophenyl)-3-[methyl-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]amino]quinoxaline-6-carboxylic acid
• SMILES: CN(C(=O)OC(C)(C)C)C1CCC(N(C)c2nc3cc(C(=O)O)ccc3nc2-c2ccc(F)cc2)CC1
• InChI: InChI=1S/C28H33FN4O4/c1-28(2,3)37-27(36)33(5)21-13-11-20(12-14-21)32(4)25-24(17-6-9-19(29)10-7-17)30-22-15-8-18(26(34)35)16-23(22)31-25/h6-10,15-16,20-21H,11-14H2,1-5H3,(H,34,35)
• InChIKey: CJTBEPKFCMFBSO-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 95.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.59
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-3-[methyl-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]amino]quinoxaline-6-carboxylic acid?

The IUPAC name of 2-(4-fluorophenyl)-3-[methyl-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]amino]quinoxaline-6-carboxylic acid (CID 123437224) is 2-(4-fluorophenyl)-3-[methyl-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]amino]quinoxaline-6-carboxylic acid.

What is the SMILES notation for 2-(4-fluorophenyl)-3-[methyl-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]amino]quinoxaline-6-carboxylic acid?

The canonical SMILES for 2-(4-fluorophenyl)-3-[methyl-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]amino]quinoxaline-6-carboxylic acid is CN(C(=O)OC(C)(C)C)C1CCC(N(C)c2nc3cc(C(=O)O)ccc3nc2-c2ccc(F)cc2)CC1.

What is the InChIKey of 2-(4-fluorophenyl)-3-[methyl-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]amino]quinoxaline-6-carboxylic acid?

The InChIKey is CJTBEPKFCMFBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN4O4/c1-28(2,3)37-27(36)33(5)21-13-11-20(12-14-21)32(4)25-24(17-6-9-19(29)10-7-17)30-22-15-8-18(26(34)35)16-23(22)31-25/h6-10,15-16,20-21H,11-14H2,1-5H3,(H,34,35).

What are the key properties of 2-(4-fluorophenyl)-3-[methyl-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]amino]quinoxaline-6-carboxylic acid?

2-(4-fluorophenyl)-3-[methyl-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]amino]quinoxaline-6-carboxylic acid has a molecular weight of 508.59 g/mol, XLogP of 5.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorophenyl)-3-[methyl-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]amino]quinoxaline-6-carboxylic acid is sourced from PubChem (CID 123437224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).