(4S)-6-chloro-4-[(E)-2-(2,2,3,3-tetradeuteriocyclopropyl)ethenyl]-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one

C14H12ClF3N2O — CID 162641769

IUPAC(4S)-6-chloro-4-[(E)-2-(2,2,3,3-tetradeuteriocyclopropyl)ethenyl]-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
SMILES[2H]C1([2H])C(/C=C/[C@]2(C(F)(F)F)NC(=O)Nc3ccc(Cl)cc32)C1([2H])[2H]
InChIInChI=1S/C14H12ClF3N2O/c15-9-3-4-11-10(7-9)13(14(16,17)18,20-12(21)19-11)6-5-8-1-2-8/h3-8H,1-2H2,(H2,19,20,21)/b6-5+/t13-/m0/s1/i1D2,2D2
InChIKeyUXDWYQAXEGVSPS-KYVLIUBYSA-N
MW320.73 g/mol
LogP4.20
Rot. Bonds2

About (4S)-6-chloro-4-[(E)-2-(2,2,3,3-tetradeuteriocyclopropyl)ethenyl]-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one

(4S)-6-chloro-4-[(E)-2-(2,2,3,3-tetradeuteriocyclopropyl)ethenyl]-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one (PubChem CID 162641769) has the molecular formula C14H12ClF3N2O and a molecular weight of 320.73 g/mol. Its IUPAC name is (4S)-6-chloro-4-[(E)-2-(2,2,3,3-tetradeuteriocyclopropyl)ethenyl]-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one.

Molecular Properties

Compound Name(4S)-6-chloro-4-[(E)-2-(2,2,3,3-tetradeuteriocyclopropyl)ethenyl]-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
PubChem CID162641769
Molecular FormulaC14H12ClF3N2O
Molecular Weight320.73 g/mol
Exact Mass320.08
IUPAC Name(4S)-6-chloro-4-[(E)-2-(2,2,3,3-tetradeuteriocyclopropyl)ethenyl]-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
SMILES[2H]C1([2H])C(/C=C/[C@]2(C(F)(F)F)NC(=O)Nc3ccc(Cl)cc32)C1([2H])[2H]
InChIInChI=1S/C14H12ClF3N2O/c15-9-3-4-11-10(7-9)13(14(16,17)18,20-12(21)19-11)6-5-8-1-2-8/h3-8H,1-2H2,(H2,19,20,21)/b6-5+/t13-/m0/s1/i1D2,2D2
InChIKeyUXDWYQAXEGVSPS-KYVLIUBYSA-N
XLogP4.20
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.73
LogP ≤ 54.20
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

(4S)-4-[(E)-2-cyclopropylethenyl]-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
CID 58652321
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
6-chloro-4-[(E)-2-cyclopropylethenyl]-4-(trifluoromethyl)-1,3-dihydroquinolin-2-one
CID 20671906
(5R)-7-chloro-5-[(E)-2-cyclopropylethenyl]-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one
CID 70194776
7-chloro-4-hydroxy-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
CID 139035379
(4S)-6-chloro-4-(3-methylbut-1-ynyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
CID 15491067
(3S,5S)-3-(2-bromoethyl)-7-chloro-5-[(E)-2-cyclopropylethenyl]-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one
CID 86755964
(5R)-7-chloro-3-cyclopropyl-5-prop-2-enylsulfanyl-5-(trifluoromethyl)-1,4-dihydro-1,3-benzodiazepin-2-one
CID 70224871
6-chloro-4-(2-oxooctyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
CID 141091302
6-chloro-4-(2-cyclopropylethyl)-4-(trifluoromethyl)-1,3-dihydroquinolin-2-one
CID 20671902
(4S)-6-chloro-4-cyclopropyl-4-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazin-2-ol
CID 162577114

Frequently Asked Questions

What is the IUPAC name of (4S)-6-chloro-4-[(E)-2-(2,2,3,3-tetradeuteriocyclopropyl)ethenyl]-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one?
The IUPAC name of (4S)-6-chloro-4-[(E)-2-(2,2,3,3-tetradeuteriocyclopropyl)ethenyl]-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one (CID 162641769) is (4S)-6-chloro-4-[(E)-2-(2,2,3,3-tetradeuteriocyclopropyl)ethenyl]-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one.
What is the SMILES notation for (4S)-6-chloro-4-[(E)-2-(2,2,3,3-tetradeuteriocyclopropyl)ethenyl]-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one?
The canonical SMILES for (4S)-6-chloro-4-[(E)-2-(2,2,3,3-tetradeuteriocyclopropyl)ethenyl]-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one is [2H]C1([2H])C(/C=C/[C@]2(C(F)(F)F)NC(=O)Nc3ccc(Cl)cc32)C1([2H])[2H].
What is the InChIKey of (4S)-6-chloro-4-[(E)-2-(2,2,3,3-tetradeuteriocyclopropyl)ethenyl]-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one?
The InChIKey is UXDWYQAXEGVSPS-KYVLIUBYSA-N. The full InChI is InChI=1S/C14H12ClF3N2O/c15-9-3-4-11-10(7-9)13(14(16,17)18,20-12(21)19-11)6-5-8-1-2-8/h3-8H,1-2H2,(H2,19,20,21)/b6-5+/t13-/m0/s1/i1D2,2D2.
What are the key properties of (4S)-6-chloro-4-[(E)-2-(2,2,3,3-tetradeuteriocyclopropyl)ethenyl]-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one?
(4S)-6-chloro-4-[(E)-2-(2,2,3,3-tetradeuteriocyclopropyl)ethenyl]-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one has a molecular weight of 320.73 g/mol, XLogP of 4.20, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-chloro-4-[(E)-2-(2,2,3,3-tetradeuteriocyclopropyl)ethenyl]-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one is sourced from PubChem (CID 162641769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).