1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol

C29H34FN3O2 — CID 44589136

IUPAC1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
SMILESOC(COc1ccc2c(c1)CCCN2Cc1ccccc1)CN1CCN(c2ccccc2F)CC1
InChIInChI=1S/C29H34FN3O2/c30-27-10-4-5-11-29(27)32-17-15-31(16-18-32)21-25(34)22-35-26-12-13-28-24(19-26)9-6-14-33(28)20-23-7-2-1-3-8-23/h1-5,7-8,10-13,19,25,34H,6,9,14-18,20-22H2
InChIKeyUCLBRKXYLDLFOC-UHFFFAOYSA-N
MW475.61 g/mol
LogP4.34
Rot. Bonds8

About 1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol

1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol (PubChem CID 44589136) has the molecular formula C29H34FN3O2 and a molecular weight of 475.61 g/mol. Its IUPAC name is 1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
PubChem CID44589136
Molecular FormulaC29H34FN3O2
Molecular Weight475.61 g/mol
Exact Mass475.26
IUPAC Name1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
SMILESOC(COc1ccc2c(c1)CCCN2Cc1ccccc1)CN1CCN(c2ccccc2F)CC1
InChIInChI=1S/C29H34FN3O2/c30-27-10-4-5-11-29(27)32-17-15-31(16-18-32)21-25(34)22-35-26-12-13-28-24(19-26)9-6-14-33(28)20-23-7-2-1-3-8-23/h1-5,7-8,10-13,19,25,34H,6,9,14-18,20-22H2
InChIKeyUCLBRKXYLDLFOC-UHFFFAOYSA-N
XLogP4.34
TPSA39.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.61
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol?
The IUPAC name of 1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol (CID 44589136) is 1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol.
What is the SMILES notation for 1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol?
The canonical SMILES for 1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol is OC(COc1ccc2c(c1)CCCN2Cc1ccccc1)CN1CCN(c2ccccc2F)CC1.
What is the InChIKey of 1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol?
The InChIKey is UCLBRKXYLDLFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN3O2/c30-27-10-4-5-11-29(27)32-17-15-31(16-18-32)21-25(34)22-35-26-12-13-28-24(19-26)9-6-14-33(28)20-23-7-2-1-3-8-23/h1-5,7-8,10-13,19,25,34H,6,9,14-18,20-22H2.
What are the key properties of 1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol?
1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol has a molecular weight of 475.61 g/mol, XLogP of 4.34, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 44589136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).