[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate

C20H18FN3O4 — CID 135464752

IUPAC[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
SMILESO=C(COC(=O)CCc1nc2ccccc2c(=O)[nH]1)NCc1ccc(F)cc1
InChIInChI=1S/C20H18FN3O4/c21-14-7-5-13(6-8-14)11-22-18(25)12-28-19(26)10-9-17-23-16-4-2-1-3-15(16)20(27)24-17/h1-8H,9-12H2,(H,22,25)(H,23,24,27)
InChIKeyITEAQDOIOUMSFN-UHFFFAOYSA-N
MW383.38 g/mol
LogP1.85
Rot. Bonds7

About [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate

[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate (PubChem CID 135464752) has the molecular formula C20H18FN3O4 and a molecular weight of 383.38 g/mol. Its IUPAC name is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate.

Molecular Properties

Compound Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
PubChem CID135464752
Molecular FormulaC20H18FN3O4
Molecular Weight383.38 g/mol
Exact Mass383.13
IUPAC Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
SMILESO=C(COC(=O)CCc1nc2ccccc2c(=O)[nH]1)NCc1ccc(F)cc1
InChIInChI=1S/C20H18FN3O4/c21-14-7-5-13(6-8-14)11-22-18(25)12-28-19(26)10-9-17-23-16-4-2-1-3-15(16)20(27)24-17/h1-8H,9-12H2,(H,22,25)(H,23,24,27)
InChIKeyITEAQDOIOUMSFN-UHFFFAOYSA-N
XLogP1.85
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.38
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
The IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate (CID 135464752) is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate.
What is the SMILES notation for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
The canonical SMILES for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate is O=C(COC(=O)CCc1nc2ccccc2c(=O)[nH]1)NCc1ccc(F)cc1.
What is the InChIKey of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
The InChIKey is ITEAQDOIOUMSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O4/c21-14-7-5-13(6-8-14)11-22-18(25)12-28-19(26)10-9-17-23-16-4-2-1-3-15(16)20(27)24-17/h1-8H,9-12H2,(H,22,25)(H,23,24,27).
What are the key properties of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate has a molecular weight of 383.38 g/mol, XLogP of 1.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate is sourced from PubChem (CID 135464752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).