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

C23H33FN4O3S — CID 170748979

IUPACethane;4-[[5-fluoro-4-oxo-2-(piperidin-4-ylsulfanylmethyl)-3H-quinazolin-7-yl]oxymethyl]piperidine-1-carbaldehyde
SMILESCC.O=CN1CCC(COc2cc(F)c3c(=O)[nH]c(CSC4CCNCC4)nc3c2)CC1
InChIInChI=1S/C21H27FN4O3S.C2H6/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;1-2/h9-10,13-14,16,23H,1-8,11-12H2,(H,24,25,28);1-2H3
InChIKeyBYCRYWCVIWHGTF-UHFFFAOYSA-N
MW464.61 g/mol
LogP3.32
Rot. Bonds7

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

ethane;4-[[5-fluoro-4-oxo-2-(piperidin-4-ylsulfanylmethyl)-3H-quinazolin-7-yl]oxymethyl]piperidine-1-carbaldehyde (PubChem CID 170748979) has the molecular formula C23H33FN4O3S and a molecular weight of 464.61 g/mol. Its IUPAC name is ethane;4-[[5-fluoro-4-oxo-2-(piperidin-4-ylsulfanylmethyl)-3H-quinazolin-7-yl]oxymethyl]piperidine-1-carbaldehyde.

Molecular Properties

Compound Nameethane;4-[[5-fluoro-4-oxo-2-(piperidin-4-ylsulfanylmethyl)-3H-quinazolin-7-yl]oxymethyl]piperidine-1-carbaldehyde
PubChem CID170748979
Molecular FormulaC23H33FN4O3S
Molecular Weight464.61 g/mol
Exact Mass464.23
IUPAC Nameethane;4-[[5-fluoro-4-oxo-2-(piperidin-4-ylsulfanylmethyl)-3H-quinazolin-7-yl]oxymethyl]piperidine-1-carbaldehyde
SMILESCC.O=CN1CCC(COc2cc(F)c3c(=O)[nH]c(CSC4CCNCC4)nc3c2)CC1
InChIInChI=1S/C21H27FN4O3S.C2H6/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;1-2/h9-10,13-14,16,23H,1-8,11-12H2,(H,24,25,28);1-2H3
InChIKeyBYCRYWCVIWHGTF-UHFFFAOYSA-N
XLogP3.32
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethane;4-[[5-fluoro-4-oxo-2-(piperidin-4-ylsulfanylmethyl)-3H-quinazolin-7-yl]oxymethyl]piperidine-1-carbaldehyde?
The IUPAC name of ethane;4-[[5-fluoro-4-oxo-2-(piperidin-4-ylsulfanylmethyl)-3H-quinazolin-7-yl]oxymethyl]piperidine-1-carbaldehyde (CID 170748979) is ethane;4-[[5-fluoro-4-oxo-2-(piperidin-4-ylsulfanylmethyl)-3H-quinazolin-7-yl]oxymethyl]piperidine-1-carbaldehyde.
What is the SMILES notation for ethane;4-[[5-fluoro-4-oxo-2-(piperidin-4-ylsulfanylmethyl)-3H-quinazolin-7-yl]oxymethyl]piperidine-1-carbaldehyde?
The canonical SMILES for ethane;4-[[5-fluoro-4-oxo-2-(piperidin-4-ylsulfanylmethyl)-3H-quinazolin-7-yl]oxymethyl]piperidine-1-carbaldehyde is CC.O=CN1CCC(COc2cc(F)c3c(=O)[nH]c(CSC4CCNCC4)nc3c2)CC1.
What is the InChIKey of ethane;4-[[5-fluoro-4-oxo-2-(piperidin-4-ylsulfanylmethyl)-3H-quinazolin-7-yl]oxymethyl]piperidine-1-carbaldehyde?
The InChIKey is BYCRYWCVIWHGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O3S.C2H6/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;1-2/h9-10,13-14,16,23H,1-8,11-12H2,(H,24,25,28);1-2H3.
What are the key properties of ethane;4-[[5-fluoro-4-oxo-2-(piperidin-4-ylsulfanylmethyl)-3H-quinazolin-7-yl]oxymethyl]piperidine-1-carbaldehyde?
ethane;4-[[5-fluoro-4-oxo-2-(piperidin-4-ylsulfanylmethyl)-3H-quinazolin-7-yl]oxymethyl]piperidine-1-carbaldehyde has a molecular weight of 464.61 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[[5-fluoro-4-oxo-2-(piperidin-4-ylsulfanylmethyl)-3H-quinazolin-7-yl]oxymethyl]piperidine-1-carbaldehyde is sourced from PubChem (CID 170748979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).