1-[6-[(1R)-2-[4-(2-fluorophenyl)piperazin-1-yl]-1-hydroxyethyl]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one

C24H30FN3O2 — CID 51872122

About 1-[6-[(1R)-2-[4-(2-fluorophenyl)piperazin-1-yl]-1-hydroxyethyl]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one

1-[6-[(1R)-2-[4-(2-fluorophenyl)piperazin-1-yl]-1-hydroxyethyl]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one (PubChem CID 51872122) has the molecular formula C24H30FN3O2 and a molecular weight of 411.52 g/mol. Its IUPAC name is 1-[6-[(1R)-2-[4-(2-fluorophenyl)piperazin-1-yl]-1-hydroxyethyl]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[6-[(1R)-2-[4-(2-fluorophenyl)piperazin-1-yl]-1-hydroxyethyl]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
• PubChem CID: 51872122
• Molecular Formula: C24H30FN3O2
• Molecular Weight: 411.52 g/mol
• Exact Mass: 411.23
• IUPAC Name: 1-[6-[(1R)-2-[4-(2-fluorophenyl)piperazin-1-yl]-1-hydroxyethyl]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
• SMILES: CCC(=O)N1CCCc2cc([C@@H](O)CN3CCN(c4ccccc4F)CC3)ccc21
• InChI: InChI=1S/C24H30FN3O2/c1-2-24(30)28-11-5-6-18-16-19(9-10-21(18)28)23(29)17-26-12-14-27(15-13-26)22-8-4-3-7-20(22)25/h3-4,7-10,16,23,29H,2,5-6,11-15,17H2,1H3/t23-/m0/s1
• InChIKey: WPKAAKNLBBEBHW-QHCPKHFHSA-N
• XLogP: 3.37
• TPSA: 47.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.52
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(1R)-2-[4-(2-fluorophenyl)piperazin-1-yl]-1-hydroxyethyl]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one?

The IUPAC name of 1-[6-[(1R)-2-[4-(2-fluorophenyl)piperazin-1-yl]-1-hydroxyethyl]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one (CID 51872122) is 1-[6-[(1R)-2-[4-(2-fluorophenyl)piperazin-1-yl]-1-hydroxyethyl]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one.

What is the SMILES notation for 1-[6-[(1R)-2-[4-(2-fluorophenyl)piperazin-1-yl]-1-hydroxyethyl]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one?

The canonical SMILES for 1-[6-[(1R)-2-[4-(2-fluorophenyl)piperazin-1-yl]-1-hydroxyethyl]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one is CCC(=O)N1CCCc2cc([C@@H](O)CN3CCN(c4ccccc4F)CC3)ccc21.

What is the InChIKey of 1-[6-[(1R)-2-[4-(2-fluorophenyl)piperazin-1-yl]-1-hydroxyethyl]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one?

The InChIKey is WPKAAKNLBBEBHW-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H30FN3O2/c1-2-24(30)28-11-5-6-18-16-19(9-10-21(18)28)23(29)17-26-12-14-27(15-13-26)22-8-4-3-7-20(22)25/h3-4,7-10,16,23,29H,2,5-6,11-15,17H2,1H3/t23-/m0/s1.

What are the key properties of 1-[6-[(1R)-2-[4-(2-fluorophenyl)piperazin-1-yl]-1-hydroxyethyl]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one?

1-[6-[(1R)-2-[4-(2-fluorophenyl)piperazin-1-yl]-1-hydroxyethyl]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one has a molecular weight of 411.52 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[(1R)-2-[4-(2-fluorophenyl)piperazin-1-yl]-1-hydroxyethyl]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one is sourced from PubChem (CID 51872122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).