methyl 2-[[(2R)-2-(4-fluorophenyl)morpholin-4-yl]methyl]-4-oxo-3H-quinazoline-7-carboxylate

C21H20FN3O4 — CID 135938882

IUPACmethyl 2-[[(2R)-2-(4-fluorophenyl)morpholin-4-yl]methyl]-4-oxo-3H-quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)[nH]c(CN3CCO[C@H](c4ccc(F)cc4)C3)nc2c1
InChIInChI=1S/C21H20FN3O4/c1-28-21(27)14-4-7-16-17(10-14)23-19(24-20(16)26)12-25-8-9-29-18(11-25)13-2-5-15(22)6-3-13/h2-7,10,18H,8-9,11-12H2,1H3,(H,23,24,26)/t18-/m0/s1
InChIKeyMATOQUVQTJSGQJ-SFHVURJKSA-N
MW397.41 g/mol
LogP2.42
Rot. Bonds4

About methyl 2-[[(2R)-2-(4-fluorophenyl)morpholin-4-yl]methyl]-4-oxo-3H-quinazoline-7-carboxylate

methyl 2-[[(2R)-2-(4-fluorophenyl)morpholin-4-yl]methyl]-4-oxo-3H-quinazoline-7-carboxylate (PubChem CID 135938882) has the molecular formula C21H20FN3O4 and a molecular weight of 397.41 g/mol. Its IUPAC name is methyl 2-[[(2R)-2-(4-fluorophenyl)morpholin-4-yl]methyl]-4-oxo-3H-quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(2R)-2-(4-fluorophenyl)morpholin-4-yl]methyl]-4-oxo-3H-quinazoline-7-carboxylate
PubChem CID135938882
Molecular FormulaC21H20FN3O4
Molecular Weight397.41 g/mol
Exact Mass397.14
IUPAC Namemethyl 2-[[(2R)-2-(4-fluorophenyl)morpholin-4-yl]methyl]-4-oxo-3H-quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)[nH]c(CN3CCO[C@H](c4ccc(F)cc4)C3)nc2c1
InChIInChI=1S/C21H20FN3O4/c1-28-21(27)14-4-7-16-17(10-14)23-19(24-20(16)26)12-25-8-9-29-18(11-25)13-2-5-15(22)6-3-13/h2-7,10,18H,8-9,11-12H2,1H3,(H,23,24,26)/t18-/m0/s1
InChIKeyMATOQUVQTJSGQJ-SFHVURJKSA-N
XLogP2.42
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2R)-2-(4-fluorophenyl)morpholin-4-yl]methyl]-4-oxo-3H-quinazoline-7-carboxylate?
The IUPAC name of methyl 2-[[(2R)-2-(4-fluorophenyl)morpholin-4-yl]methyl]-4-oxo-3H-quinazoline-7-carboxylate (CID 135938882) is methyl 2-[[(2R)-2-(4-fluorophenyl)morpholin-4-yl]methyl]-4-oxo-3H-quinazoline-7-carboxylate.
What is the SMILES notation for methyl 2-[[(2R)-2-(4-fluorophenyl)morpholin-4-yl]methyl]-4-oxo-3H-quinazoline-7-carboxylate?
The canonical SMILES for methyl 2-[[(2R)-2-(4-fluorophenyl)morpholin-4-yl]methyl]-4-oxo-3H-quinazoline-7-carboxylate is COC(=O)c1ccc2c(=O)[nH]c(CN3CCO[C@H](c4ccc(F)cc4)C3)nc2c1.
What is the InChIKey of methyl 2-[[(2R)-2-(4-fluorophenyl)morpholin-4-yl]methyl]-4-oxo-3H-quinazoline-7-carboxylate?
The InChIKey is MATOQUVQTJSGQJ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H20FN3O4/c1-28-21(27)14-4-7-16-17(10-14)23-19(24-20(16)26)12-25-8-9-29-18(11-25)13-2-5-15(22)6-3-13/h2-7,10,18H,8-9,11-12H2,1H3,(H,23,24,26)/t18-/m0/s1.
What are the key properties of methyl 2-[[(2R)-2-(4-fluorophenyl)morpholin-4-yl]methyl]-4-oxo-3H-quinazoline-7-carboxylate?
methyl 2-[[(2R)-2-(4-fluorophenyl)morpholin-4-yl]methyl]-4-oxo-3H-quinazoline-7-carboxylate has a molecular weight of 397.41 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2R)-2-(4-fluorophenyl)morpholin-4-yl]methyl]-4-oxo-3H-quinazoline-7-carboxylate is sourced from PubChem (CID 135938882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).