ethyl 2-[benzyl-[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinolin-3-yl]amino]acetate

C31H40FN3O3 — CID 86633065

About ethyl 2-[benzyl-[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinolin-3-yl]amino]acetate

ethyl 2-[benzyl-[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinolin-3-yl]amino]acetate (PubChem CID 86633065) has the molecular formula C31H40FN3O3 and a molecular weight of 521.68 g/mol. Its IUPAC name is ethyl 2-[benzyl-[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinolin-3-yl]amino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[benzyl-[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinolin-3-yl]amino]acetate
• PubChem CID: 86633065
• Molecular Formula: C31H40FN3O3
• Molecular Weight: 521.68 g/mol
• Exact Mass: 521.31
• IUPAC Name: ethyl 2-[benzyl-[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinolin-3-yl]amino]acetate
• SMILES: CCOC(=O)CN(Cc1ccccc1)c1cn(C(CC)CC)c2cc(NC3CCCCC3)c(F)cc2c1=O
• InChI: InChI=1S/C31H40FN3O3/c1-4-24(5-2)35-20-29(34(21-30(36)38-6-3)19-22-13-9-7-10-14-22)31(37)25-17-26(32)27(18-28(25)35)33-23-15-11-8-12-16-23/h7,9-10,13-14,17-18,20,23-24,33H,4-6,8,11-12,15-16,19,21H2,1-3H3
• InChIKey: ADCWDYJEYCKOPQ-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 63.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.68
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[benzyl-[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinolin-3-yl]amino]acetate?

The IUPAC name of ethyl 2-[benzyl-[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinolin-3-yl]amino]acetate (CID 86633065) is ethyl 2-[benzyl-[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinolin-3-yl]amino]acetate.

What is the SMILES notation for ethyl 2-[benzyl-[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinolin-3-yl]amino]acetate?

The canonical SMILES for ethyl 2-[benzyl-[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinolin-3-yl]amino]acetate is CCOC(=O)CN(Cc1ccccc1)c1cn(C(CC)CC)c2cc(NC3CCCCC3)c(F)cc2c1=O.

What is the InChIKey of ethyl 2-[benzyl-[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinolin-3-yl]amino]acetate?

The InChIKey is ADCWDYJEYCKOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40FN3O3/c1-4-24(5-2)35-20-29(34(21-30(36)38-6-3)19-22-13-9-7-10-14-22)31(37)25-17-26(32)27(18-28(25)35)33-23-15-11-8-12-16-23/h7,9-10,13-14,17-18,20,23-24,33H,4-6,8,11-12,15-16,19,21H2,1-3H3.

What are the key properties of ethyl 2-[benzyl-[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinolin-3-yl]amino]acetate?

ethyl 2-[benzyl-[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinolin-3-yl]amino]acetate has a molecular weight of 521.68 g/mol, XLogP of 6.82, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[benzyl-[7-(cyclohexylamino)-6-fluoro-4-oxo-1-pentan-3-ylquinolin-3-yl]amino]acetate is sourced from PubChem (CID 86633065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).