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

C22H22FN3O4 — CID 46627202

IUPAC[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate
SMILESCC(OC(=O)CCc1nc2ccccc2c(=O)n1C)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C22H22FN3O4/c1-14(21(28)24-13-15-7-9-16(23)10-8-15)30-20(27)12-11-19-25-18-6-4-3-5-17(18)22(29)26(19)2/h3-10,14H,11-13H2,1-2H3,(H,24,28)
InChIKeySDUASFBEZLRXDL-UHFFFAOYSA-N
MW411.43 g/mol
LogP2.25
Rot. Bonds7

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

[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate (PubChem CID 46627202) has the molecular formula C22H22FN3O4 and a molecular weight of 411.43 g/mol. Its IUPAC name is [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate.

Molecular Properties

Compound Name[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate
PubChem CID46627202
Molecular FormulaC22H22FN3O4
Molecular Weight411.43 g/mol
Exact Mass411.16
IUPAC Name[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate
SMILESCC(OC(=O)CCc1nc2ccccc2c(=O)n1C)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C22H22FN3O4/c1-14(21(28)24-13-15-7-9-16(23)10-8-15)30-20(27)12-11-19-25-18-6-4-3-5-17(18)22(29)26(19)2/h3-10,14H,11-13H2,1-2H3,(H,24,28)
InChIKeySDUASFBEZLRXDL-UHFFFAOYSA-N
XLogP2.25
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135568694
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 55449370
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(4-oxoquinazolin-3-yl)propanoate
CID 55459341
[1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate
CID 55424471
N-[2-(4-fluorophenyl)ethyl]-3-(3-methyl-4-oxoquinazolin-2-yl)propanamide
CID 9080818
[2-(3-methylbutylamino)-2-oxoethyl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate
CID 30933282
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-propan-2-ylquinoline-4-carboxylate
CID 46626383
[2-(2,5-difluorophenyl)-2-oxoethyl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate
CID 30933396
[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
CID 8959363
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 7846952
[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(benzenesulfonamido)propanoate
CID 8880063
methyl N-[(3-methyl-4-oxoquinazolin-2-yl)methyl]carbamate
CID 110352045

Frequently Asked Questions

What is the IUPAC name of [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate?
The IUPAC name of [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate (CID 46627202) is [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate.
What is the SMILES notation for [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate?
The canonical SMILES for [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate is CC(OC(=O)CCc1nc2ccccc2c(=O)n1C)C(=O)NCc1ccc(F)cc1.
What is the InChIKey of [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate?
The InChIKey is SDUASFBEZLRXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O4/c1-14(21(28)24-13-15-7-9-16(23)10-8-15)30-20(27)12-11-19-25-18-6-4-3-5-17(18)22(29)26(19)2/h3-10,14H,11-13H2,1-2H3,(H,24,28).
What are the key properties of [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate?
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(3-methyl-4-oxoquinazolin-2-yl)propanoate has a molecular weight of 411.43 g/mol, XLogP of 2.25, 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-(3-methyl-4-oxoquinazolin-2-yl)propanoate is sourced from PubChem (CID 46627202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).