6-(4-fluorophenoxy)-3-[(2S)-1-methoxy-4-phenylbutan-2-yl]-2-methylquinazolin-4-one

C26H25FN2O3 — CID 163793092

IUPAC6-(4-fluorophenoxy)-3-[(2S)-1-methoxy-4-phenylbutan-2-yl]-2-methylquinazolin-4-one
SMILESCOC[C@H](CCc1ccccc1)n1c(C)nc2ccc(Oc3ccc(F)cc3)cc2c1=O
InChIInChI=1S/C26H25FN2O3/c1-18-28-25-15-14-23(32-22-12-9-20(27)10-13-22)16-24(25)26(30)29(18)21(17-31-2)11-8-19-6-4-3-5-7-19/h3-7,9-10,12-16,21H,8,11,17H2,1-2H3/t21-/m0/s1
InChIKeyMYNHJFBSEHVNRA-NRFANRHFSA-N
MW432.50 g/mol
LogP5.46
Rot. Bonds8

About 6-(4-fluorophenoxy)-3-[(2S)-1-methoxy-4-phenylbutan-2-yl]-2-methylquinazolin-4-one

6-(4-fluorophenoxy)-3-[(2S)-1-methoxy-4-phenylbutan-2-yl]-2-methylquinazolin-4-one (PubChem CID 163793092) has the molecular formula C26H25FN2O3 and a molecular weight of 432.50 g/mol. Its IUPAC name is 6-(4-fluorophenoxy)-3-[(2S)-1-methoxy-4-phenylbutan-2-yl]-2-methylquinazolin-4-one.

Molecular Properties

Compound Name6-(4-fluorophenoxy)-3-[(2S)-1-methoxy-4-phenylbutan-2-yl]-2-methylquinazolin-4-one
PubChem CID163793092
Molecular FormulaC26H25FN2O3
Molecular Weight432.50 g/mol
Exact Mass432.18
IUPAC Name6-(4-fluorophenoxy)-3-[(2S)-1-methoxy-4-phenylbutan-2-yl]-2-methylquinazolin-4-one
SMILESCOC[C@H](CCc1ccccc1)n1c(C)nc2ccc(Oc3ccc(F)cc3)cc2c1=O
InChIInChI=1S/C26H25FN2O3/c1-18-28-25-15-14-23(32-22-12-9-20(27)10-13-22)16-24(25)26(30)29(18)21(17-31-2)11-8-19-6-4-3-5-7-19/h3-7,9-10,12-16,21H,8,11,17H2,1-2H3/t21-/m0/s1
InChIKeyMYNHJFBSEHVNRA-NRFANRHFSA-N
XLogP5.46
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.50
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenoxy)-3-[(2S)-1-methoxy-4-phenylbutan-2-yl]-2-methylquinazolin-4-one?
The IUPAC name of 6-(4-fluorophenoxy)-3-[(2S)-1-methoxy-4-phenylbutan-2-yl]-2-methylquinazolin-4-one (CID 163793092) is 6-(4-fluorophenoxy)-3-[(2S)-1-methoxy-4-phenylbutan-2-yl]-2-methylquinazolin-4-one.
What is the SMILES notation for 6-(4-fluorophenoxy)-3-[(2S)-1-methoxy-4-phenylbutan-2-yl]-2-methylquinazolin-4-one?
The canonical SMILES for 6-(4-fluorophenoxy)-3-[(2S)-1-methoxy-4-phenylbutan-2-yl]-2-methylquinazolin-4-one is COC[C@H](CCc1ccccc1)n1c(C)nc2ccc(Oc3ccc(F)cc3)cc2c1=O.
What is the InChIKey of 6-(4-fluorophenoxy)-3-[(2S)-1-methoxy-4-phenylbutan-2-yl]-2-methylquinazolin-4-one?
The InChIKey is MYNHJFBSEHVNRA-NRFANRHFSA-N. The full InChI is InChI=1S/C26H25FN2O3/c1-18-28-25-15-14-23(32-22-12-9-20(27)10-13-22)16-24(25)26(30)29(18)21(17-31-2)11-8-19-6-4-3-5-7-19/h3-7,9-10,12-16,21H,8,11,17H2,1-2H3/t21-/m0/s1.
What are the key properties of 6-(4-fluorophenoxy)-3-[(2S)-1-methoxy-4-phenylbutan-2-yl]-2-methylquinazolin-4-one?
6-(4-fluorophenoxy)-3-[(2S)-1-methoxy-4-phenylbutan-2-yl]-2-methylquinazolin-4-one has a molecular weight of 432.50 g/mol, XLogP of 5.46, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenoxy)-3-[(2S)-1-methoxy-4-phenylbutan-2-yl]-2-methylquinazolin-4-one is sourced from PubChem (CID 163793092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).