(2S)-3-(4-fluorophenyl)-2-[(1S)-1-phenylethyl]-1,2-dihydroquinazolin-4-one

C22H19FN2O — CID 40651160

IUPAC(2S)-3-(4-fluorophenyl)-2-[(1S)-1-phenylethyl]-1,2-dihydroquinazolin-4-one
SMILESC[C@@H](c1ccccc1)[C@H]1Nc2ccccc2C(=O)N1c1ccc(F)cc1
InChIInChI=1S/C22H19FN2O/c1-15(16-7-3-2-4-8-16)21-24-20-10-6-5-9-19(20)22(26)25(21)18-13-11-17(23)12-14-18/h2-15,21,24H,1H3/t15-,21-/m0/s1
InChIKeyAATAWSBQBBKLKG-BTYIYWSLSA-N
MW346.41 g/mol
LogP5.03
Rot. Bonds3

About (2S)-3-(4-fluorophenyl)-2-[(1S)-1-phenylethyl]-1,2-dihydroquinazolin-4-one

(2S)-3-(4-fluorophenyl)-2-[(1S)-1-phenylethyl]-1,2-dihydroquinazolin-4-one (PubChem CID 40651160) has the molecular formula C22H19FN2O and a molecular weight of 346.41 g/mol. Its IUPAC name is (2S)-3-(4-fluorophenyl)-2-[(1S)-1-phenylethyl]-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name(2S)-3-(4-fluorophenyl)-2-[(1S)-1-phenylethyl]-1,2-dihydroquinazolin-4-one
PubChem CID40651160
Molecular FormulaC22H19FN2O
Molecular Weight346.41 g/mol
Exact Mass346.15
IUPAC Name(2S)-3-(4-fluorophenyl)-2-[(1S)-1-phenylethyl]-1,2-dihydroquinazolin-4-one
SMILESC[C@@H](c1ccccc1)[C@H]1Nc2ccccc2C(=O)N1c1ccc(F)cc1
InChIInChI=1S/C22H19FN2O/c1-15(16-7-3-2-4-8-16)21-24-20-10-6-5-9-19(20)22(26)25(21)18-13-11-17(23)12-14-18/h2-15,21,24H,1H3/t15-,21-/m0/s1
InChIKeyAATAWSBQBBKLKG-BTYIYWSLSA-N
XLogP5.03
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.41
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-fluorophenyl)-2-[(1S)-1-phenylethyl]-1,2-dihydroquinazolin-4-one?
The IUPAC name of (2S)-3-(4-fluorophenyl)-2-[(1S)-1-phenylethyl]-1,2-dihydroquinazolin-4-one (CID 40651160) is (2S)-3-(4-fluorophenyl)-2-[(1S)-1-phenylethyl]-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for (2S)-3-(4-fluorophenyl)-2-[(1S)-1-phenylethyl]-1,2-dihydroquinazolin-4-one?
The canonical SMILES for (2S)-3-(4-fluorophenyl)-2-[(1S)-1-phenylethyl]-1,2-dihydroquinazolin-4-one is C[C@@H](c1ccccc1)[C@H]1Nc2ccccc2C(=O)N1c1ccc(F)cc1.
What is the InChIKey of (2S)-3-(4-fluorophenyl)-2-[(1S)-1-phenylethyl]-1,2-dihydroquinazolin-4-one?
The InChIKey is AATAWSBQBBKLKG-BTYIYWSLSA-N. The full InChI is InChI=1S/C22H19FN2O/c1-15(16-7-3-2-4-8-16)21-24-20-10-6-5-9-19(20)22(26)25(21)18-13-11-17(23)12-14-18/h2-15,21,24H,1H3/t15-,21-/m0/s1.
What are the key properties of (2S)-3-(4-fluorophenyl)-2-[(1S)-1-phenylethyl]-1,2-dihydroquinazolin-4-one?
(2S)-3-(4-fluorophenyl)-2-[(1S)-1-phenylethyl]-1,2-dihydroquinazolin-4-one has a molecular weight of 346.41 g/mol, XLogP of 5.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-fluorophenyl)-2-[(1S)-1-phenylethyl]-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 40651160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).