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

C22H21F2N3O2 — CID 134210589

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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Related Compounds

(3R)-1-[5-(4-chloro-3-fluorophenyl)-8-fluoroquinazolin-4-yl]piperidine-3-carboxylic acid
CID 142278694
1-(8-fluoro-5-phenylquinazolin-4-yl)piperidine-3-carboxylic acid
CID 134210538
methyl 1-[5-(3,4-dichlorophenyl)-8-fluoroquinazolin-4-yl]-2-methylpiperidine-3-carboxylate
CID 134210631
1-[5-(3,4-dichlorophenyl)-8-fluoroquinazolin-4-yl]piperidine-3-carbaldehyde
CID 142278663
methyl 1-(6-ethyl-5-fluoropyrimidin-4-yl)piperidine-3-carboxylate
CID 103880059
methyl 1-[2-amino-5-(3,4-dichlorophenyl)quinazolin-4-yl]piperidine-3-carboxylate
CID 134210579
methyl 1-(3-fluoro-2-pyridinyl)piperidine-3-carboxylate
CID 115538419
5-(3-chloro-4-fluorophenyl)-8-fluoro-4-piperidin-1-ylquinazoline
CID 134220296
ethyl (3S)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carboxylate
CID 92653256
methyl 1-(4-chloro-2-methylphenyl)piperidine-3-carboxylate
CID 117028082
methyl 1-[5-(3,5-dimethylpiperidin-1-yl)quinazolin-4-yl]piperidine-3-carboxylate
CID 134211180
1-[5-(3-fluorophenyl)quinazolin-4-yl]piperidine-3-carboxylic acid
CID 134220206

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).