methyl 2-(6-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-4-methylpentanoate

C15H19FN2O3 — CID 171497217

IUPACmethyl 2-(6-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)N1Cc2cc(F)ccc2NC1=O
InChIInChI=1S/C15H19FN2O3/c1-9(2)6-13(14(19)21-3)18-8-10-7-11(16)4-5-12(10)17-15(18)20/h4-5,7,9,13H,6,8H2,1-3H3,(H,17,20)
InChIKeyIYNGGWUIAQMVQP-UHFFFAOYSA-N
MW294.33 g/mol
LogP2.76
Rot. Bonds4

About methyl 2-(6-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-4-methylpentanoate

methyl 2-(6-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-4-methylpentanoate (PubChem CID 171497217) has the molecular formula C15H19FN2O3 and a molecular weight of 294.33 g/mol. Its IUPAC name is methyl 2-(6-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-(6-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-4-methylpentanoate
PubChem CID171497217
Molecular FormulaC15H19FN2O3
Molecular Weight294.33 g/mol
Exact Mass294.14
IUPAC Namemethyl 2-(6-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)N1Cc2cc(F)ccc2NC1=O
InChIInChI=1S/C15H19FN2O3/c1-9(2)6-13(14(19)21-3)18-8-10-7-11(16)4-5-12(10)17-15(18)20/h4-5,7,9,13H,6,8H2,1-3H3,(H,17,20)
InChIKeyIYNGGWUIAQMVQP-UHFFFAOYSA-N
XLogP2.76
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(R)-2-[3-(2-Fluoro-phenyl)-ureido]-4-methyl-pentanoic acid methyl ester
CID 946613
(S)-methyl 3-methyl-2-(4-(3-(trifluoromethyl)phenyl)piperazine-1-carboxamido)butanoate
CID 664742
(S)-4-Methyl-2-{[4-(3-trifluoromethyl-phenyl)-piperazine-1-carbonyl]-amino}-pentanoic acid methyl ester
CID 7584220
(R)-2-[3-(4-Fluoro-phenyl)-ureido]-4-methyl-pentanoic acid methyl ester
CID 942494
(R)-2-[3-(2-Fluoro-phenyl)-ureido]-3-methyl-pentanoic acid methyl ester
CID 16682570
Methyl 2-(6-methyl-2-oxo-4-phenyl-1,4-dihydroquinazolin-3-yl)acetate
CID 2857622
methyl (2S)-2-[(2-fluorophenyl)carbamoylamino]-3-methylbutanoate
CID 663712
(S)-2-{[4-(4-Fluoro-phenyl)-piperazine-1-carbonyl]-amino}-3-phenyl-propionic acid methyl ester
CID 2012604
(S)-methyl 2-(3-(2-ethylphenyl)ureido)propanoate
CID 5389773
(S)-3-Methyl-2-{[4-(3-trifluoromethyl-phenyl)-piperazine-1-carbonyl]-amino}-pentanoic acid methyl ester
CID 9551702
(S)-2-[3-(2-Ethyl-phenyl)-ureido]-3-methyl-pentanoic acid
CID 9551726
ethyl 2-(phenylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 70685775

Frequently Asked Questions

What is the IUPAC name of methyl 2-(6-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-4-methylpentanoate?
The IUPAC name of methyl 2-(6-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-4-methylpentanoate (CID 171497217) is methyl 2-(6-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-4-methylpentanoate.
What is the SMILES notation for methyl 2-(6-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-4-methylpentanoate?
The canonical SMILES for methyl 2-(6-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-4-methylpentanoate is COC(=O)C(CC(C)C)N1Cc2cc(F)ccc2NC1=O.
What is the InChIKey of methyl 2-(6-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-4-methylpentanoate?
The InChIKey is IYNGGWUIAQMVQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2O3/c1-9(2)6-13(14(19)21-3)18-8-10-7-11(16)4-5-12(10)17-15(18)20/h4-5,7,9,13H,6,8H2,1-3H3,(H,17,20).
What are the key properties of methyl 2-(6-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-4-methylpentanoate?
methyl 2-(6-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-4-methylpentanoate has a molecular weight of 294.33 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-4-methylpentanoate is sourced from PubChem (CID 171497217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).