3-[4-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3-fluorophenyl]-2-(hydroxymethyl)-1,3-oxazolidine-2-carbaldehyde

C23H25FN2O3 — CID 174428794

IUPAC3-[4-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3-fluorophenyl]-2-(hydroxymethyl)-1,3-oxazolidine-2-carbaldehyde
SMILESO=CC1(CO)OCCN1c1ccc(C2=CCN(Cc3ccccc3)CC2)c(F)c1
InChIInChI=1S/C23H25FN2O3/c24-22-14-20(26-12-13-29-23(26,16-27)17-28)6-7-21(22)19-8-10-25(11-9-19)15-18-4-2-1-3-5-18/h1-8,14,16,28H,9-13,15,17H2
InChIKeyQPSRUQSZNIAXER-UHFFFAOYSA-N
MW396.46 g/mol
LogP2.84
Rot. Bonds6

About 3-[4-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3-fluorophenyl]-2-(hydroxymethyl)-1,3-oxazolidine-2-carbaldehyde

3-[4-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3-fluorophenyl]-2-(hydroxymethyl)-1,3-oxazolidine-2-carbaldehyde (PubChem CID 174428794) has the molecular formula C23H25FN2O3 and a molecular weight of 396.46 g/mol. Its IUPAC name is 3-[4-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3-fluorophenyl]-2-(hydroxymethyl)-1,3-oxazolidine-2-carbaldehyde.

Molecular Properties

Compound Name3-[4-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3-fluorophenyl]-2-(hydroxymethyl)-1,3-oxazolidine-2-carbaldehyde
PubChem CID174428794
Molecular FormulaC23H25FN2O3
Molecular Weight396.46 g/mol
Exact Mass396.18
IUPAC Name3-[4-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3-fluorophenyl]-2-(hydroxymethyl)-1,3-oxazolidine-2-carbaldehyde
SMILESO=CC1(CO)OCCN1c1ccc(C2=CCN(Cc3ccccc3)CC2)c(F)c1
InChIInChI=1S/C23H25FN2O3/c24-22-14-20(26-12-13-29-23(26,16-27)17-28)6-7-21(22)19-8-10-25(11-9-19)15-18-4-2-1-3-5-18/h1-8,14,16,28H,9-13,15,17H2
InChIKeyQPSRUQSZNIAXER-UHFFFAOYSA-N
XLogP2.84
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3-fluorophenyl]-2-(hydroxymethyl)-1,3-oxazolidine-2-carbaldehyde?
The IUPAC name of 3-[4-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3-fluorophenyl]-2-(hydroxymethyl)-1,3-oxazolidine-2-carbaldehyde (CID 174428794) is 3-[4-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3-fluorophenyl]-2-(hydroxymethyl)-1,3-oxazolidine-2-carbaldehyde.
What is the SMILES notation for 3-[4-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3-fluorophenyl]-2-(hydroxymethyl)-1,3-oxazolidine-2-carbaldehyde?
The canonical SMILES for 3-[4-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3-fluorophenyl]-2-(hydroxymethyl)-1,3-oxazolidine-2-carbaldehyde is O=CC1(CO)OCCN1c1ccc(C2=CCN(Cc3ccccc3)CC2)c(F)c1.
What is the InChIKey of 3-[4-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3-fluorophenyl]-2-(hydroxymethyl)-1,3-oxazolidine-2-carbaldehyde?
The InChIKey is QPSRUQSZNIAXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O3/c24-22-14-20(26-12-13-29-23(26,16-27)17-28)6-7-21(22)19-8-10-25(11-9-19)15-18-4-2-1-3-5-18/h1-8,14,16,28H,9-13,15,17H2.
What are the key properties of 3-[4-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3-fluorophenyl]-2-(hydroxymethyl)-1,3-oxazolidine-2-carbaldehyde?
3-[4-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3-fluorophenyl]-2-(hydroxymethyl)-1,3-oxazolidine-2-carbaldehyde has a molecular weight of 396.46 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-3-fluorophenyl]-2-(hydroxymethyl)-1,3-oxazolidine-2-carbaldehyde is sourced from PubChem (CID 174428794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).