4,4-difluoro-1-methylpiperidine;6-(1-oxo-2H-isoquinolin-6-yl)naphthalene-2-carbaldehyde

C26H24F2N2O2 — CID 154667399

IUPAC4,4-difluoro-1-methylpiperidine;6-(1-oxo-2H-isoquinolin-6-yl)naphthalene-2-carbaldehyde
SMILESCN1CCC(F)(F)CC1.O=Cc1ccc2cc(-c3ccc4c(=O)[nH]ccc4c3)ccc2c1
InChIInChI=1S/C20H13NO2.C6H11F2N/c22-12-13-1-2-15-10-16(4-3-14(15)9-13)17-5-6-19-18(11-17)7-8-21-20(19)23;1-9-4-2-6(7,8)3-5-9/h1-12H,(H,21,23);2-5H2,1H3
InChIKeyJRLQVQRWHGGAFG-UHFFFAOYSA-N
MW434.49 g/mol
LogP5.51
Rot. Bonds2

About 4,4-difluoro-1-methylpiperidine;6-(1-oxo-2H-isoquinolin-6-yl)naphthalene-2-carbaldehyde

4,4-difluoro-1-methylpiperidine;6-(1-oxo-2H-isoquinolin-6-yl)naphthalene-2-carbaldehyde (PubChem CID 154667399) has the molecular formula C26H24F2N2O2 and a molecular weight of 434.49 g/mol. Its IUPAC name is 4,4-difluoro-1-methylpiperidine;6-(1-oxo-2H-isoquinolin-6-yl)naphthalene-2-carbaldehyde.

Molecular Properties

Compound Name4,4-difluoro-1-methylpiperidine;6-(1-oxo-2H-isoquinolin-6-yl)naphthalene-2-carbaldehyde
PubChem CID154667399
Molecular FormulaC26H24F2N2O2
Molecular Weight434.49 g/mol
Exact Mass434.18
IUPAC Name4,4-difluoro-1-methylpiperidine;6-(1-oxo-2H-isoquinolin-6-yl)naphthalene-2-carbaldehyde
SMILESCN1CCC(F)(F)CC1.O=Cc1ccc2cc(-c3ccc4c(=O)[nH]ccc4c3)ccc2c1
InChIInChI=1S/C20H13NO2.C6H11F2N/c22-12-13-1-2-15-10-16(4-3-14(15)9-13)17-5-6-19-18(11-17)7-8-21-20(19)23;1-9-4-2-6(7,8)3-5-9/h1-12H,(H,21,23);2-5H2,1H3
InChIKeyJRLQVQRWHGGAFG-UHFFFAOYSA-N
XLogP5.51
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.49
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-1-methylpiperidine;6-(1-oxo-2H-isoquinolin-6-yl)naphthalene-2-carbaldehyde?
The IUPAC name of 4,4-difluoro-1-methylpiperidine;6-(1-oxo-2H-isoquinolin-6-yl)naphthalene-2-carbaldehyde (CID 154667399) is 4,4-difluoro-1-methylpiperidine;6-(1-oxo-2H-isoquinolin-6-yl)naphthalene-2-carbaldehyde.
What is the SMILES notation for 4,4-difluoro-1-methylpiperidine;6-(1-oxo-2H-isoquinolin-6-yl)naphthalene-2-carbaldehyde?
The canonical SMILES for 4,4-difluoro-1-methylpiperidine;6-(1-oxo-2H-isoquinolin-6-yl)naphthalene-2-carbaldehyde is CN1CCC(F)(F)CC1.O=Cc1ccc2cc(-c3ccc4c(=O)[nH]ccc4c3)ccc2c1.
What is the InChIKey of 4,4-difluoro-1-methylpiperidine;6-(1-oxo-2H-isoquinolin-6-yl)naphthalene-2-carbaldehyde?
The InChIKey is JRLQVQRWHGGAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13NO2.C6H11F2N/c22-12-13-1-2-15-10-16(4-3-14(15)9-13)17-5-6-19-18(11-17)7-8-21-20(19)23;1-9-4-2-6(7,8)3-5-9/h1-12H,(H,21,23);2-5H2,1H3.
What are the key properties of 4,4-difluoro-1-methylpiperidine;6-(1-oxo-2H-isoquinolin-6-yl)naphthalene-2-carbaldehyde?
4,4-difluoro-1-methylpiperidine;6-(1-oxo-2H-isoquinolin-6-yl)naphthalene-2-carbaldehyde has a molecular weight of 434.49 g/mol, XLogP of 5.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-1-methylpiperidine;6-(1-oxo-2H-isoquinolin-6-yl)naphthalene-2-carbaldehyde is sourced from PubChem (CID 154667399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).