(4S)-4-[(E)-2-cyclopropylethenyl]-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one

C14H13F3N2O — CID 58652321

IUPAC(4S)-4-[(E)-2-cyclopropylethenyl]-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
SMILESO=C1Nc2ccccc2[C@@](/C=C/C2CC2)(C(F)(F)F)N1
InChIInChI=1S/C14H13F3N2O/c15-14(16,17)13(8-7-9-5-6-9)10-3-1-2-4-11(10)18-12(20)19-13/h1-4,7-9H,5-6H2,(H2,18,19,20)/b8-7+/t13-/m0/s1
InChIKeyLVUPJIUTXOFZMA-GWJCSSMESA-N
MW282.26 g/mol
LogP3.55
Rot. Bonds2

About (4S)-4-[(E)-2-cyclopropylethenyl]-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one

(4S)-4-[(E)-2-cyclopropylethenyl]-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one (PubChem CID 58652321) has the molecular formula C14H13F3N2O and a molecular weight of 282.26 g/mol. Its IUPAC name is (4S)-4-[(E)-2-cyclopropylethenyl]-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one.

Molecular Properties

Compound Name(4S)-4-[(E)-2-cyclopropylethenyl]-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
PubChem CID58652321
Molecular FormulaC14H13F3N2O
Molecular Weight282.26 g/mol
Exact Mass282.10
IUPAC Name(4S)-4-[(E)-2-cyclopropylethenyl]-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
SMILESO=C1Nc2ccccc2[C@@](/C=C/C2CC2)(C(F)(F)F)N1
InChIInChI=1S/C14H13F3N2O/c15-14(16,17)13(8-7-9-5-6-9)10-3-1-2-4-11(10)18-12(20)19-13/h1-4,7-9H,5-6H2,(H2,18,19,20)/b8-7+/t13-/m0/s1
InChIKeyLVUPJIUTXOFZMA-GWJCSSMESA-N
XLogP3.55
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-(2-cyclopropylethenyl)-5-(trifluoromethyl)-3,4-dihydro-1H-1,3-benzodiazepin-2-one
CID 59948007
(4S)-6-chloro-4-[(E)-2-(2,2,3,3-tetradeuteriocyclopropyl)ethenyl]-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
CID 162641769
4-(2-cyclopropylethynyl)-4-(1,1-difluoroethyl)-1,3-dihydroquinazolin-2-one
CID 175986854
6-chloro-4-(2-cyclopropylethenyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
CID 72630986
(4R)-6-chloro-4-[(E)-2-cyclopropylethenyl]-4-(trifluoromethyl)-1,3-dihydroquinolin-2-one
CID 169436494
(5R)-7-chloro-5-[(E)-2-cyclopropylethenyl]-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one
CID 70194776
(3R,5R)-5-[(E)-2-cyclopropylethenyl]-7-fluoro-3-methyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one
CID 101111674
spiro[1H-indole-3,5'-imidazolidine]-2,2',4'-trione
CID 15554858
2,4,11,13,20,22,29,31-octazapentacyclo[30.4.0.05,10.014,19.023,28]hexatriaconta-1(36),5,7,9,14,16,18,23,25,27,32,34-dodecaene-3,12,21,30-tetrone
CID 10165611
5-hydroxy-5-(trifluoromethyl)-1,4-dihydro-3,1-benzoxazepin-2-one
CID 59948004
5-methyl-5-(trifluoromethyl)-1,4-dihydro-3,1-benzoxazepin-2-one
CID 59947983
1'-propan-2-ylspiro[1,3-dihydroquinazoline-4,4'-piperidine]-2-one
CID 59731966

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(E)-2-cyclopropylethenyl]-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one?
The IUPAC name of (4S)-4-[(E)-2-cyclopropylethenyl]-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one (CID 58652321) is (4S)-4-[(E)-2-cyclopropylethenyl]-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one.
What is the SMILES notation for (4S)-4-[(E)-2-cyclopropylethenyl]-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one?
The canonical SMILES for (4S)-4-[(E)-2-cyclopropylethenyl]-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one is O=C1Nc2ccccc2[C@@](/C=C/C2CC2)(C(F)(F)F)N1.
What is the InChIKey of (4S)-4-[(E)-2-cyclopropylethenyl]-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one?
The InChIKey is LVUPJIUTXOFZMA-GWJCSSMESA-N. The full InChI is InChI=1S/C14H13F3N2O/c15-14(16,17)13(8-7-9-5-6-9)10-3-1-2-4-11(10)18-12(20)19-13/h1-4,7-9H,5-6H2,(H2,18,19,20)/b8-7+/t13-/m0/s1.
What are the key properties of (4S)-4-[(E)-2-cyclopropylethenyl]-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one?
(4S)-4-[(E)-2-cyclopropylethenyl]-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one has a molecular weight of 282.26 g/mol, XLogP of 3.55, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(E)-2-cyclopropylethenyl]-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one is sourced from PubChem (CID 58652321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).