N-[(1S)-1-[4-[7-(tert-butylamino)-4-oxoheptoxy]-3-fluorophenyl]-3-oxobutyl]-4-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]benzamide

C39H50FN3O4 — CID 161189562

About N-[(1S)-1-[4-[7-(tert-butylamino)-4-oxoheptoxy]-3-fluorophenyl]-3-oxobutyl]-4-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]benzamide

N-[(1S)-1-[4-[7-(tert-butylamino)-4-oxoheptoxy]-3-fluorophenyl]-3-oxobutyl]-4-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]benzamide (PubChem CID 161189562) has the molecular formula C39H50FN3O4 and a molecular weight of 643.84 g/mol. Its IUPAC name is N-[(1S)-1-[4-[7-(tert-butylamino)-4-oxoheptoxy]-3-fluorophenyl]-3-oxobutyl]-4-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]benzamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[4-[7-(tert-butylamino)-4-oxoheptoxy]-3-fluorophenyl]-3-oxobutyl]-4-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]benzamide
• PubChem CID: 161189562
• Molecular Formula: C39H50FN3O4
• Molecular Weight: 643.84 g/mol
• Exact Mass: 643.38
• IUPAC Name: N-[(1S)-1-[4-[7-(tert-butylamino)-4-oxoheptoxy]-3-fluorophenyl]-3-oxobutyl]-4-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]benzamide
• SMILES: CC(=O)C[C@H](NC(=O)c1ccc(CCc2ccc3c(n2)CCCC3)cc1)c1ccc(OCCCC(=O)CCCNC(C)(C)C)c(F)c1
• InChI: InChI=1S/C39H50FN3O4/c1-27(44)25-36(31-19-22-37(34(40)26-31)47-24-8-11-33(45)10-7-23-41-39(2,3)4)43-38(46)30-16-13-28(14-17-30)15-20-32-21-18-29-9-5-6-12-35(29)42-32/h13-14,16-19,21-22,26,36,41H,5-12,15,20,23-25H2,1-4H3,(H,43,46)/t36-/m0/s1
• InChIKey: AFCHKZLPGSATFP-BHVANESWSA-N
• XLogP: 7.23
• TPSA: 97.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.84
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[7-(tert-butylamino)-4-oxoheptoxy]-3-fluorophenyl]-3-oxobutyl]-4-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]benzamide?

The IUPAC name of N-[(1S)-1-[4-[7-(tert-butylamino)-4-oxoheptoxy]-3-fluorophenyl]-3-oxobutyl]-4-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]benzamide (CID 161189562) is N-[(1S)-1-[4-[7-(tert-butylamino)-4-oxoheptoxy]-3-fluorophenyl]-3-oxobutyl]-4-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]benzamide.

What is the SMILES notation for N-[(1S)-1-[4-[7-(tert-butylamino)-4-oxoheptoxy]-3-fluorophenyl]-3-oxobutyl]-4-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]benzamide?

The canonical SMILES for N-[(1S)-1-[4-[7-(tert-butylamino)-4-oxoheptoxy]-3-fluorophenyl]-3-oxobutyl]-4-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]benzamide is CC(=O)C[C@H](NC(=O)c1ccc(CCc2ccc3c(n2)CCCC3)cc1)c1ccc(OCCCC(=O)CCCNC(C)(C)C)c(F)c1.

What is the InChIKey of N-[(1S)-1-[4-[7-(tert-butylamino)-4-oxoheptoxy]-3-fluorophenyl]-3-oxobutyl]-4-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]benzamide?

The InChIKey is AFCHKZLPGSATFP-BHVANESWSA-N. The full InChI is InChI=1S/C39H50FN3O4/c1-27(44)25-36(31-19-22-37(34(40)26-31)47-24-8-11-33(45)10-7-23-41-39(2,3)4)43-38(46)30-16-13-28(14-17-30)15-20-32-21-18-29-9-5-6-12-35(29)42-32/h13-14,16-19,21-22,26,36,41H,5-12,15,20,23-25H2,1-4H3,(H,43,46)/t36-/m0/s1.

What are the key properties of N-[(1S)-1-[4-[7-(tert-butylamino)-4-oxoheptoxy]-3-fluorophenyl]-3-oxobutyl]-4-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]benzamide?

N-[(1S)-1-[4-[7-(tert-butylamino)-4-oxoheptoxy]-3-fluorophenyl]-3-oxobutyl]-4-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]benzamide has a molecular weight of 643.84 g/mol, XLogP of 7.23, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[4-[7-(tert-butylamino)-4-oxoheptoxy]-3-fluorophenyl]-3-oxobutyl]-4-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethyl]benzamide is sourced from PubChem (CID 161189562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).