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Methyl 1-[8-fluoro-5-(4-fluoro-3-methylphenyl)quinazolin-4-yl]piperidine-3-carboxylate

C22H21F2N3O2 — CID 134210589

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACmethyl 1-[8-fluoro-5-(4-fluoro-3-methylphenyl)quinazolin-4-yl]piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(c2ncnc3c(F)ccc(-c4ccc(F)c(C)c4)c23)C1
InChIInChI=1S/C22H21F2N3O2/c1-13-10-14(5-7-17(13)23)16-6-8-18(24)20-19(16)21(26-12-25-20)27-9-3-4-15(11-27)22(28)29-2/h5-8,10,12,15H,3-4,9,11H2,1-2H3
InChIKeyIFTPINYFJSHUJC-UHFFFAOYSA-N
MW397.43 g/mol
LogP4.27
Rot. Bonds3

About Methyl 1-[8-fluoro-5-(4-fluoro-3-methylphenyl)quinazolin-4-yl]piperidine-3-carboxylate

Methyl 1-[8-fluoro-5-(4-fluoro-3-methylphenyl)quinazolin-4-yl]piperidine-3-carboxylate (PubChem CID 134210589) has the molecular formula C22H21F2N3O2 and a molecular weight of 397.43 g/mol. Its IUPAC name is methyl 1-[8-fluoro-5-(4-fluoro-3-methylphenyl)quinazolin-4-yl]piperidine-3-carboxylate.

Molecular Properties

Compound NameMethyl 1-[8-fluoro-5-(4-fluoro-3-methylphenyl)quinazolin-4-yl]piperidine-3-carboxylate
PubChem CID134210589
Molecular FormulaC22H21F2N3O2
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Namemethyl 1-[8-fluoro-5-(4-fluoro-3-methylphenyl)quinazolin-4-yl]piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(c2ncnc3c(F)ccc(-c4ccc(F)c(C)c4)c23)C1
InChIInChI=1S/C22H21F2N3O2/c1-13-10-14(5-7-17(13)23)16-6-8-18(24)20-19(16)21(26-12-25-20)27-9-3-4-15(11-27)22(28)29-2/h5-8,10,12,15H,3-4,9,11H2,1-2H3
InChIKeyIFTPINYFJSHUJC-UHFFFAOYSA-N
XLogP4.27
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of Methyl 1-[8-fluoro-5-(4-fluoro-3-methylphenyl)quinazolin-4-yl]piperidine-3-carboxylate?
The IUPAC name of Methyl 1-[8-fluoro-5-(4-fluoro-3-methylphenyl)quinazolin-4-yl]piperidine-3-carboxylate (CID 134210589) is methyl 1-[8-fluoro-5-(4-fluoro-3-methylphenyl)quinazolin-4-yl]piperidine-3-carboxylate.
What is the SMILES notation for Methyl 1-[8-fluoro-5-(4-fluoro-3-methylphenyl)quinazolin-4-yl]piperidine-3-carboxylate?
The canonical SMILES for Methyl 1-[8-fluoro-5-(4-fluoro-3-methylphenyl)quinazolin-4-yl]piperidine-3-carboxylate is COC(=O)C1CCCN(c2ncnc3c(F)ccc(-c4ccc(F)c(C)c4)c23)C1.
What is the InChIKey of Methyl 1-[8-fluoro-5-(4-fluoro-3-methylphenyl)quinazolin-4-yl]piperidine-3-carboxylate?
The InChIKey is IFTPINYFJSHUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N3O2/c1-13-10-14(5-7-17(13)23)16-6-8-18(24)20-19(16)21(26-12-25-20)27-9-3-4-15(11-27)22(28)29-2/h5-8,10,12,15H,3-4,9,11H2,1-2H3.
What are the key properties of Methyl 1-[8-fluoro-5-(4-fluoro-3-methylphenyl)quinazolin-4-yl]piperidine-3-carboxylate?
Methyl 1-[8-fluoro-5-(4-fluoro-3-methylphenyl)quinazolin-4-yl]piperidine-3-carboxylate has a molecular weight of 397.43 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl 1-[8-fluoro-5-(4-fluoro-3-methylphenyl)quinazolin-4-yl]piperidine-3-carboxylate is sourced from PubChem (CID 134210589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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