[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(4-oxoquinazolin-3-yl)propanoate

C21H20FN3O4 — CID 55459341

IUPAC[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(4-oxoquinazolin-3-yl)propanoate
SMILESCC(OC(=O)CCn1cnc2ccccc2c1=O)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C21H20FN3O4/c1-14(20(27)23-12-15-6-8-16(22)9-7-15)29-19(26)10-11-25-13-24-18-5-3-2-4-17(18)21(25)28/h2-9,13-14H,10-12H2,1H3,(H,23,27)
InChIKeyWDXINKAQWQWBCS-UHFFFAOYSA-N
MW397.41 g/mol
LogP2.17
Rot. Bonds7

About [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(4-oxoquinazolin-3-yl)propanoate

[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(4-oxoquinazolin-3-yl)propanoate (PubChem CID 55459341) has the molecular formula C21H20FN3O4 and a molecular weight of 397.41 g/mol. Its IUPAC name is [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(4-oxoquinazolin-3-yl)propanoate.

Molecular Properties

Compound Name[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(4-oxoquinazolin-3-yl)propanoate
PubChem CID55459341
Molecular FormulaC21H20FN3O4
Molecular Weight397.41 g/mol
Exact Mass397.14
IUPAC Name[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(4-oxoquinazolin-3-yl)propanoate
SMILESCC(OC(=O)CCn1cnc2ccccc2c1=O)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C21H20FN3O4/c1-14(20(27)23-12-15-6-8-16(22)9-7-15)29-19(26)10-11-25-13-24-18-5-3-2-4-17(18)21(25)28/h2-9,13-14H,10-12H2,1H3,(H,23,27)
InChIKeyWDXINKAQWQWBCS-UHFFFAOYSA-N
XLogP2.17
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 46627202
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(4-oxoquinazolin-3-yl)acetate
CID 7995194
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CID 51272205
[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135568694
[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 3-(4-oxoquinazolin-3-yl)propanoate
CID 46661338
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(4-oxoquinazolin-3-yl)acetate
CID 7995064
[(2S)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(4-oxoquinazolin-3-yl)propanoate
CID 124739130
N-[(4-fluorophenyl)methyl]-2-(4-oxoquinazolin-3-yl)ethanesulfonamide
CID 17417988
[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 3-(4-oxoquinazolin-3-yl)propanoate
CID 33359762
N-[(4-chlorophenyl)methyl]-3-(4-oxoquinazolin-3-yl)propanamide
CID 1301490
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(4-oxoquinazolin-3-yl)acetate
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Frequently Asked Questions

What is the IUPAC name of [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(4-oxoquinazolin-3-yl)propanoate?
The IUPAC name of [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(4-oxoquinazolin-3-yl)propanoate (CID 55459341) is [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(4-oxoquinazolin-3-yl)propanoate.
What is the SMILES notation for [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(4-oxoquinazolin-3-yl)propanoate?
The canonical SMILES for [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(4-oxoquinazolin-3-yl)propanoate is CC(OC(=O)CCn1cnc2ccccc2c1=O)C(=O)NCc1ccc(F)cc1.
What is the InChIKey of [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(4-oxoquinazolin-3-yl)propanoate?
The InChIKey is WDXINKAQWQWBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O4/c1-14(20(27)23-12-15-6-8-16(22)9-7-15)29-19(26)10-11-25-13-24-18-5-3-2-4-17(18)21(25)28/h2-9,13-14H,10-12H2,1H3,(H,23,27).
What are the key properties of [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(4-oxoquinazolin-3-yl)propanoate?
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(4-oxoquinazolin-3-yl)propanoate has a molecular weight of 397.41 g/mol, XLogP of 2.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(4-oxoquinazolin-3-yl)propanoate is sourced from PubChem (CID 55459341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).