(2S)-3-[(2S)-butan-2-yl]-2-[4-(difluoromethoxy)-3-ethoxyphenyl]-1,2-dihydroquinazolin-4-one

C21H24F2N2O3 — CID 9008382

IUPAC(2S)-3-[(2S)-butan-2-yl]-2-[4-(difluoromethoxy)-3-ethoxyphenyl]-1,2-dihydroquinazolin-4-one
SMILESCCOc1cc([C@H]2Nc3ccccc3C(=O)N2[C@@H](C)CC)ccc1OC(F)F
InChIInChI=1S/C21H24F2N2O3/c1-4-13(3)25-19(24-16-9-7-6-8-15(16)20(25)26)14-10-11-17(28-21(22)23)18(12-14)27-5-2/h6-13,19,21,24H,4-5H2,1-3H3/t13-,19-/m0/s1
InChIKeyOKXLYCGYNNQZTI-DJJJIMSYSA-N
MW390.43 g/mol
LogP5.05
Rot. Bonds7

About (2S)-3-[(2S)-butan-2-yl]-2-[4-(difluoromethoxy)-3-ethoxyphenyl]-1,2-dihydroquinazolin-4-one

(2S)-3-[(2S)-butan-2-yl]-2-[4-(difluoromethoxy)-3-ethoxyphenyl]-1,2-dihydroquinazolin-4-one (PubChem CID 9008382) has the molecular formula C21H24F2N2O3 and a molecular weight of 390.43 g/mol. Its IUPAC name is (2S)-3-[(2S)-butan-2-yl]-2-[4-(difluoromethoxy)-3-ethoxyphenyl]-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name(2S)-3-[(2S)-butan-2-yl]-2-[4-(difluoromethoxy)-3-ethoxyphenyl]-1,2-dihydroquinazolin-4-one
PubChem CID9008382
Molecular FormulaC21H24F2N2O3
Molecular Weight390.43 g/mol
Exact Mass390.18
IUPAC Name(2S)-3-[(2S)-butan-2-yl]-2-[4-(difluoromethoxy)-3-ethoxyphenyl]-1,2-dihydroquinazolin-4-one
SMILESCCOc1cc([C@H]2Nc3ccccc3C(=O)N2[C@@H](C)CC)ccc1OC(F)F
InChIInChI=1S/C21H24F2N2O3/c1-4-13(3)25-19(24-16-9-7-6-8-15(16)20(25)26)14-10-11-17(28-21(22)23)18(12-14)27-5-2/h6-13,19,21,24H,4-5H2,1-3H3/t13-,19-/m0/s1
InChIKeyOKXLYCGYNNQZTI-DJJJIMSYSA-N
XLogP5.05
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.43
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-3-[(2S)-butan-2-yl]-2-[4-(difluoromethoxy)-3-ethoxyphenyl]-1,2-dihydroquinazolin-4-one with MolForge

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Related Compounds

(2R)-3-[(2R)-butan-2-yl]-2-(4-ethoxy-3-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9008099
(2S)-3-[(2S)-butan-2-yl]-2-(3-ethoxy-4-hydroxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9008003
3-butan-2-yl-2-(3-methoxy-4-propan-2-yloxyphenyl)-1,2-dihydroquinazolin-4-one
CID 54779036
(2S)-3-[(2S)-butan-2-yl]-2-(3,4-dimethoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9008031
(2S)-3-[(2S)-butan-2-yl]-2-[4-(difluoromethoxy)phenyl]-1,2-dihydroquinazolin-4-one
CID 9008120
3-butan-2-yl-2-(4-ethoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 54779004
(2R)-3-[(2R)-butan-2-yl]-2-(3-chloro-5-ethoxy-4-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9008320
2-[4-[(2R)-3-[(2S)-butan-2-yl]-4-oxo-1,2-dihydroquinazolin-2-yl]-2-methoxyphenoxy]acetic acid
CID 9008372
3-butan-2-yl-2-[3-methoxy-4-(3-phenylpropoxy)phenyl]-1,2-dihydroquinazolin-4-one
CID 54779922
(2R)-3-[(2R)-butan-2-yl]-2-(3-fluorophenyl)-1,2-dihydroquinazolin-4-one
CID 9008174
(2S)-3-[(2R)-butan-2-yl]-2-(3-fluorophenyl)-1,2-dihydroquinazolin-4-one
CID 9008176
(2S)-3-[(2S)-butan-2-yl]-2-(3-methylphenyl)-1,2-dihydroquinazolin-4-one
CID 9007947

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(2S)-butan-2-yl]-2-[4-(difluoromethoxy)-3-ethoxyphenyl]-1,2-dihydroquinazolin-4-one?
The IUPAC name of (2S)-3-[(2S)-butan-2-yl]-2-[4-(difluoromethoxy)-3-ethoxyphenyl]-1,2-dihydroquinazolin-4-one (CID 9008382) is (2S)-3-[(2S)-butan-2-yl]-2-[4-(difluoromethoxy)-3-ethoxyphenyl]-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for (2S)-3-[(2S)-butan-2-yl]-2-[4-(difluoromethoxy)-3-ethoxyphenyl]-1,2-dihydroquinazolin-4-one?
The canonical SMILES for (2S)-3-[(2S)-butan-2-yl]-2-[4-(difluoromethoxy)-3-ethoxyphenyl]-1,2-dihydroquinazolin-4-one is CCOc1cc([C@H]2Nc3ccccc3C(=O)N2[C@@H](C)CC)ccc1OC(F)F.
What is the InChIKey of (2S)-3-[(2S)-butan-2-yl]-2-[4-(difluoromethoxy)-3-ethoxyphenyl]-1,2-dihydroquinazolin-4-one?
The InChIKey is OKXLYCGYNNQZTI-DJJJIMSYSA-N. The full InChI is InChI=1S/C21H24F2N2O3/c1-4-13(3)25-19(24-16-9-7-6-8-15(16)20(25)26)14-10-11-17(28-21(22)23)18(12-14)27-5-2/h6-13,19,21,24H,4-5H2,1-3H3/t13-,19-/m0/s1.
What are the key properties of (2S)-3-[(2S)-butan-2-yl]-2-[4-(difluoromethoxy)-3-ethoxyphenyl]-1,2-dihydroquinazolin-4-one?
(2S)-3-[(2S)-butan-2-yl]-2-[4-(difluoromethoxy)-3-ethoxyphenyl]-1,2-dihydroquinazolin-4-one has a molecular weight of 390.43 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(2S)-butan-2-yl]-2-[4-(difluoromethoxy)-3-ethoxyphenyl]-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 9008382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).