(2S)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-4-methylpentanamide

C22H24F3N3O2 — CID 171497112

IUPAC(2S)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-4-methylpentanamide
SMILESCC(C)C[C@@H](C(=O)N[C@@H](C)c1ccc(F)cc1F)N1Cc2cc(F)ccc2NC1=O
InChIInChI=1S/C22H24F3N3O2/c1-12(2)8-20(21(29)26-13(3)17-6-4-16(24)10-18(17)25)28-11-14-9-15(23)5-7-19(14)27-22(28)30/h4-7,9-10,12-13,20H,8,11H2,1-3H3,(H,26,29)(H,27,30)/t13-,20-/m0/s1
InChIKeyTUYOIIJFSVZBOF-RBZFPXEDSA-N
MW419.45 g/mol
LogP4.74
Rot. Bonds6

About (2S)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-4-methylpentanamide

(2S)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-4-methylpentanamide (PubChem CID 171497112) has the molecular formula C22H24F3N3O2 and a molecular weight of 419.45 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-4-methylpentanamide
PubChem CID171497112
Molecular FormulaC22H24F3N3O2
Molecular Weight419.45 g/mol
Exact Mass419.18
IUPAC Name(2S)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-4-methylpentanamide
SMILESCC(C)C[C@@H](C(=O)N[C@@H](C)c1ccc(F)cc1F)N1Cc2cc(F)ccc2NC1=O
InChIInChI=1S/C22H24F3N3O2/c1-12(2)8-20(21(29)26-13(3)17-6-4-16(24)10-18(17)25)28-11-14-9-15(23)5-7-19(14)27-22(28)30/h4-7,9-10,12-13,20H,8,11H2,1-3H3,(H,26,29)(H,27,30)/t13-,20-/m0/s1
InChIKeyTUYOIIJFSVZBOF-RBZFPXEDSA-N
XLogP4.74
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2-(6-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-4-methylpentanoate
CID 171497217
N-[1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)acetamide;2-methylpropane
CID 171497640
(2S)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2-oxo-1,4-dihydropyrido[3,2-d]pyrimidin-3-yl)-3-phenylpropanamide
CID 171496953
N-[(1R)-1-(2-fluoro-4-methylphenyl)ethyl]-2-(6-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)acetamide
CID 171497300
N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(2-oxo-1,4-dihydroquinazolin-3-yl)acetamide
CID 171497142
N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2-oxo-1,4-dihydropyrido[3,2-d]pyrimidin-3-yl)propanamide;molecular hydrogen
CID 171496946
N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-3-yl)acetamide
CID 171497120
N-[(1R)-1-(2,4-difluorophenyl)-2-hydroxyethyl]-2-(6-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)acetamide
CID 171497028
3-(1-bicyclo[1.1.1]pentanyl)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)propanamide
CID 177352112
2-(5-bromo-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]acetamide
CID 176748887
2-(6-bromo-2-oxo-1,4-dihydropyrido[3,2-d]pyrimidin-3-yl)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]acetamide
CID 171496880
(2R)-3-(7-azabicyclo[2.2.1]heptan-1-yl)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2,4-dioxo-1H-quinazolin-3-yl)propanamide
CID 177351909

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-4-methylpentanamide?
The IUPAC name of (2S)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-4-methylpentanamide (CID 171497112) is (2S)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-4-methylpentanamide.
What is the SMILES notation for (2S)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-4-methylpentanamide?
The canonical SMILES for (2S)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-4-methylpentanamide is CC(C)C[C@@H](C(=O)N[C@@H](C)c1ccc(F)cc1F)N1Cc2cc(F)ccc2NC1=O.
What is the InChIKey of (2S)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-4-methylpentanamide?
The InChIKey is TUYOIIJFSVZBOF-RBZFPXEDSA-N. The full InChI is InChI=1S/C22H24F3N3O2/c1-12(2)8-20(21(29)26-13(3)17-6-4-16(24)10-18(17)25)28-11-14-9-15(23)5-7-19(14)27-22(28)30/h4-7,9-10,12-13,20H,8,11H2,1-3H3,(H,26,29)(H,27,30)/t13-,20-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-4-methylpentanamide?
(2S)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-4-methylpentanamide has a molecular weight of 419.45 g/mol, XLogP of 4.74, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(6-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-4-methylpentanamide is sourced from PubChem (CID 171497112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).