5-[(1S)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-[(3-fluorophenyl)methoxy]-1H-quinolin-2-one

C31H33FN2O3 — CID 167435461

About 5-[(1S)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-[(3-fluorophenyl)methoxy]-1H-quinolin-2-one

5-[(1S)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-[(3-fluorophenyl)methoxy]-1H-quinolin-2-one (PubChem CID 167435461) has the molecular formula C31H33FN2O3 and a molecular weight of 500.61 g/mol. Its IUPAC name is 5-[(1S)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-[(3-fluorophenyl)methoxy]-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 5-[(1S)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-[(3-fluorophenyl)methoxy]-1H-quinolin-2-one
• PubChem CID: 167435461
• Molecular Formula: C31H33FN2O3
• Molecular Weight: 500.61 g/mol
• Exact Mass: 500.25
• IUPAC Name: 5-[(1S)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-[(3-fluorophenyl)methoxy]-1H-quinolin-2-one
• SMILES: CCc1cc2c(cc1CC)CC(NC[C@@H](O)c1ccc(OCc3cccc(F)c3)c3[nH]c(=O)ccc13)C2
• InChI: InChI=1S/C31H33FN2O3/c1-3-20-13-22-15-25(16-23(22)14-21(20)4-2)33-17-28(35)26-8-10-29(31-27(26)9-11-30(36)34-31)37-18-19-6-5-7-24(32)12-19/h5-14,25,28,33,35H,3-4,15-18H2,1-2H3,(H,34,36)/t28-/m1/s1
• InChIKey: LOETXMVXQKEUDE-MUUNZHRXSA-N
• XLogP: 5.16
• TPSA: 74.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.61
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-[(3-fluorophenyl)methoxy]-1H-quinolin-2-one?

The IUPAC name of 5-[(1S)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-[(3-fluorophenyl)methoxy]-1H-quinolin-2-one (CID 167435461) is 5-[(1S)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-[(3-fluorophenyl)methoxy]-1H-quinolin-2-one.

What is the SMILES notation for 5-[(1S)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-[(3-fluorophenyl)methoxy]-1H-quinolin-2-one?

The canonical SMILES for 5-[(1S)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-[(3-fluorophenyl)methoxy]-1H-quinolin-2-one is CCc1cc2c(cc1CC)CC(NC[C@@H](O)c1ccc(OCc3cccc(F)c3)c3[nH]c(=O)ccc13)C2.

What is the InChIKey of 5-[(1S)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-[(3-fluorophenyl)methoxy]-1H-quinolin-2-one?

The InChIKey is LOETXMVXQKEUDE-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H33FN2O3/c1-3-20-13-22-15-25(16-23(22)14-21(20)4-2)33-17-28(35)26-8-10-29(31-27(26)9-11-30(36)34-31)37-18-19-6-5-7-24(32)12-19/h5-14,25,28,33,35H,3-4,15-18H2,1-2H3,(H,34,36)/t28-/m1/s1.

What are the key properties of 5-[(1S)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-[(3-fluorophenyl)methoxy]-1H-quinolin-2-one?

5-[(1S)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-[(3-fluorophenyl)methoxy]-1H-quinolin-2-one has a molecular weight of 500.61 g/mol, XLogP of 5.16, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1S)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-[(3-fluorophenyl)methoxy]-1H-quinolin-2-one is sourced from PubChem (CID 167435461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).