4-[[5-fluoro-4-oxo-2-(piperidin-4-ylsulfanylmethyl)-3H-quinazolin-7-yl]oxymethyl]piperidine-1-carbaldehyde

C21H27FN4O3S — CID 170748980

IUPAC4-[[5-fluoro-4-oxo-2-(piperidin-4-ylsulfanylmethyl)-3H-quinazolin-7-yl]oxymethyl]piperidine-1-carbaldehyde
SMILESO=CN1CCC(COc2cc(F)c3c(=O)[nH]c(CSC4CCNCC4)nc3c2)CC1
InChIInChI=1S/C21H27FN4O3S/c22-17-9-15(29-11-14-3-7-26(13-27)8-4-14)10-18-20(17)21(28)25-19(24-18)12-30-16-1-5-23-6-2-16/h9-10,13-14,16,23H,1-8,11-12H2,(H,24,25,28)
InChIKeyKWNYXSPCGCVODE-UHFFFAOYSA-N
MW434.54 g/mol
LogP2.29
Rot. Bonds7

About 4-[[5-fluoro-4-oxo-2-(piperidin-4-ylsulfanylmethyl)-3H-quinazolin-7-yl]oxymethyl]piperidine-1-carbaldehyde

4-[[5-fluoro-4-oxo-2-(piperidin-4-ylsulfanylmethyl)-3H-quinazolin-7-yl]oxymethyl]piperidine-1-carbaldehyde (PubChem CID 170748980) has the molecular formula C21H27FN4O3S and a molecular weight of 434.54 g/mol. Its IUPAC name is 4-[[5-fluoro-4-oxo-2-(piperidin-4-ylsulfanylmethyl)-3H-quinazolin-7-yl]oxymethyl]piperidine-1-carbaldehyde.

Molecular Properties

Compound Name4-[[5-fluoro-4-oxo-2-(piperidin-4-ylsulfanylmethyl)-3H-quinazolin-7-yl]oxymethyl]piperidine-1-carbaldehyde
PubChem CID170748980
Molecular FormulaC21H27FN4O3S
Molecular Weight434.54 g/mol
Exact Mass434.18
IUPAC Name4-[[5-fluoro-4-oxo-2-(piperidin-4-ylsulfanylmethyl)-3H-quinazolin-7-yl]oxymethyl]piperidine-1-carbaldehyde
SMILESO=CN1CCC(COc2cc(F)c3c(=O)[nH]c(CSC4CCNCC4)nc3c2)CC1
InChIInChI=1S/C21H27FN4O3S/c22-17-9-15(29-11-14-3-7-26(13-27)8-4-14)10-18-20(17)21(28)25-19(24-18)12-30-16-1-5-23-6-2-16/h9-10,13-14,16,23H,1-8,11-12H2,(H,24,25,28)
InChIKeyKWNYXSPCGCVODE-UHFFFAOYSA-N
XLogP2.29
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[[5-fluoro-4-oxo-2-(piperidin-4-ylsulfanylmethyl)-3H-quinazolin-7-yl]oxymethyl]piperidine-1-carbaldehyde?
The IUPAC name of 4-[[5-fluoro-4-oxo-2-(piperidin-4-ylsulfanylmethyl)-3H-quinazolin-7-yl]oxymethyl]piperidine-1-carbaldehyde (CID 170748980) is 4-[[5-fluoro-4-oxo-2-(piperidin-4-ylsulfanylmethyl)-3H-quinazolin-7-yl]oxymethyl]piperidine-1-carbaldehyde.
What is the SMILES notation for 4-[[5-fluoro-4-oxo-2-(piperidin-4-ylsulfanylmethyl)-3H-quinazolin-7-yl]oxymethyl]piperidine-1-carbaldehyde?
The canonical SMILES for 4-[[5-fluoro-4-oxo-2-(piperidin-4-ylsulfanylmethyl)-3H-quinazolin-7-yl]oxymethyl]piperidine-1-carbaldehyde is O=CN1CCC(COc2cc(F)c3c(=O)[nH]c(CSC4CCNCC4)nc3c2)CC1.
What is the InChIKey of 4-[[5-fluoro-4-oxo-2-(piperidin-4-ylsulfanylmethyl)-3H-quinazolin-7-yl]oxymethyl]piperidine-1-carbaldehyde?
The InChIKey is KWNYXSPCGCVODE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O3S/c22-17-9-15(29-11-14-3-7-26(13-27)8-4-14)10-18-20(17)21(28)25-19(24-18)12-30-16-1-5-23-6-2-16/h9-10,13-14,16,23H,1-8,11-12H2,(H,24,25,28).
What are the key properties of 4-[[5-fluoro-4-oxo-2-(piperidin-4-ylsulfanylmethyl)-3H-quinazolin-7-yl]oxymethyl]piperidine-1-carbaldehyde?
4-[[5-fluoro-4-oxo-2-(piperidin-4-ylsulfanylmethyl)-3H-quinazolin-7-yl]oxymethyl]piperidine-1-carbaldehyde has a molecular weight of 434.54 g/mol, XLogP of 2.29, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-fluoro-4-oxo-2-(piperidin-4-ylsulfanylmethyl)-3H-quinazolin-7-yl]oxymethyl]piperidine-1-carbaldehyde is sourced from PubChem (CID 170748980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).