(4S)-4-(2-cyclopropylethynyl)-4-(1,1-difluoroethyl)-6-fluoro-7-[(3-methoxy-6-oxopyridazin-1-yl)methyl]-1,3-dihydroquinazolin-2-one

C21H19F3N4O3 — CID 163581887

IUPAC(4S)-4-(2-cyclopropylethynyl)-4-(1,1-difluoroethyl)-6-fluoro-7-[(3-methoxy-6-oxopyridazin-1-yl)methyl]-1,3-dihydroquinazolin-2-one
SMILESCOc1ccc(=O)n(Cc2cc3c(cc2F)[C@@](C#CC2CC2)(C(C)(F)F)NC(=O)N3)n1
InChIInChI=1S/C21H19F3N4O3/c1-20(23,24)21(8-7-12-3-4-12)14-10-15(22)13(9-16(14)25-19(30)26-21)11-28-18(29)6-5-17(27-28)31-2/h5-6,9-10,12H,3-4,11H2,1-2H3,(H2,25,26,30)/t21-/m0/s1
InChIKeyGIFXQHLAFNFJCQ-NRFANRHFSA-N
MW432.40 g/mol
LogP2.84
Rot. Bonds4

About (4S)-4-(2-cyclopropylethynyl)-4-(1,1-difluoroethyl)-6-fluoro-7-[(3-methoxy-6-oxopyridazin-1-yl)methyl]-1,3-dihydroquinazolin-2-one

(4S)-4-(2-cyclopropylethynyl)-4-(1,1-difluoroethyl)-6-fluoro-7-[(3-methoxy-6-oxopyridazin-1-yl)methyl]-1,3-dihydroquinazolin-2-one (PubChem CID 163581887) has the molecular formula C21H19F3N4O3 and a molecular weight of 432.40 g/mol. Its IUPAC name is (4S)-4-(2-cyclopropylethynyl)-4-(1,1-difluoroethyl)-6-fluoro-7-[(3-methoxy-6-oxopyridazin-1-yl)methyl]-1,3-dihydroquinazolin-2-one.

Molecular Properties

Compound Name(4S)-4-(2-cyclopropylethynyl)-4-(1,1-difluoroethyl)-6-fluoro-7-[(3-methoxy-6-oxopyridazin-1-yl)methyl]-1,3-dihydroquinazolin-2-one
PubChem CID163581887
Molecular FormulaC21H19F3N4O3
Molecular Weight432.40 g/mol
Exact Mass432.14
IUPAC Name(4S)-4-(2-cyclopropylethynyl)-4-(1,1-difluoroethyl)-6-fluoro-7-[(3-methoxy-6-oxopyridazin-1-yl)methyl]-1,3-dihydroquinazolin-2-one
SMILESCOc1ccc(=O)n(Cc2cc3c(cc2F)[C@@](C#CC2CC2)(C(C)(F)F)NC(=O)N3)n1
InChIInChI=1S/C21H19F3N4O3/c1-20(23,24)21(8-7-12-3-4-12)14-10-15(22)13(9-16(14)25-19(30)26-21)11-28-18(29)6-5-17(27-28)31-2/h5-6,9-10,12H,3-4,11H2,1-2H3,(H2,25,26,30)/t21-/m0/s1
InChIKeyGIFXQHLAFNFJCQ-NRFANRHFSA-N
XLogP2.84
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.40
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2-cyclopropylethynyl)-4-(1,1-difluoroethyl)-6-fluoro-7-[(3-methoxy-6-oxopyridazin-1-yl)methyl]-1,3-dihydroquinazolin-2-one?
The IUPAC name of (4S)-4-(2-cyclopropylethynyl)-4-(1,1-difluoroethyl)-6-fluoro-7-[(3-methoxy-6-oxopyridazin-1-yl)methyl]-1,3-dihydroquinazolin-2-one (CID 163581887) is (4S)-4-(2-cyclopropylethynyl)-4-(1,1-difluoroethyl)-6-fluoro-7-[(3-methoxy-6-oxopyridazin-1-yl)methyl]-1,3-dihydroquinazolin-2-one.
What is the SMILES notation for (4S)-4-(2-cyclopropylethynyl)-4-(1,1-difluoroethyl)-6-fluoro-7-[(3-methoxy-6-oxopyridazin-1-yl)methyl]-1,3-dihydroquinazolin-2-one?
The canonical SMILES for (4S)-4-(2-cyclopropylethynyl)-4-(1,1-difluoroethyl)-6-fluoro-7-[(3-methoxy-6-oxopyridazin-1-yl)methyl]-1,3-dihydroquinazolin-2-one is COc1ccc(=O)n(Cc2cc3c(cc2F)[C@@](C#CC2CC2)(C(C)(F)F)NC(=O)N3)n1.
What is the InChIKey of (4S)-4-(2-cyclopropylethynyl)-4-(1,1-difluoroethyl)-6-fluoro-7-[(3-methoxy-6-oxopyridazin-1-yl)methyl]-1,3-dihydroquinazolin-2-one?
The InChIKey is GIFXQHLAFNFJCQ-NRFANRHFSA-N. The full InChI is InChI=1S/C21H19F3N4O3/c1-20(23,24)21(8-7-12-3-4-12)14-10-15(22)13(9-16(14)25-19(30)26-21)11-28-18(29)6-5-17(27-28)31-2/h5-6,9-10,12H,3-4,11H2,1-2H3,(H2,25,26,30)/t21-/m0/s1.
What are the key properties of (4S)-4-(2-cyclopropylethynyl)-4-(1,1-difluoroethyl)-6-fluoro-7-[(3-methoxy-6-oxopyridazin-1-yl)methyl]-1,3-dihydroquinazolin-2-one?
(4S)-4-(2-cyclopropylethynyl)-4-(1,1-difluoroethyl)-6-fluoro-7-[(3-methoxy-6-oxopyridazin-1-yl)methyl]-1,3-dihydroquinazolin-2-one has a molecular weight of 432.40 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2-cyclopropylethynyl)-4-(1,1-difluoroethyl)-6-fluoro-7-[(3-methoxy-6-oxopyridazin-1-yl)methyl]-1,3-dihydroquinazolin-2-one is sourced from PubChem (CID 163581887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).