(NZ,R)-N-[1-[3-(difluoromethyl)-6-fluoro-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide

C20H24F3N3O3S — CID 170753699

IUPAC(NZ,R)-N-[1-[3-(difluoromethyl)-6-fluoro-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide
SMILESC/C(=N/[S@](=O)C(C)(C)C)c1cc(F)cc2c(=O)n(C(F)F)c(C3CCOCC3)nc12
InChIInChI=1S/C20H24F3N3O3S/c1-11(25-30(28)20(2,3)4)14-9-13(21)10-15-16(14)24-17(12-5-7-29-8-6-12)26(18(15)27)19(22)23/h9-10,12,19H,5-8H2,1-4H3/b25-11-/t30-/m1/s1
InChIKeyXZUMFXMRYFRAMC-XWJBXVJSSA-N
MW443.49 g/mol
LogP4.10
Rot. Bonds4

About (NZ,R)-N-[1-[3-(difluoromethyl)-6-fluoro-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide

(NZ,R)-N-[1-[3-(difluoromethyl)-6-fluoro-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide (PubChem CID 170753699) has the molecular formula C20H24F3N3O3S and a molecular weight of 443.49 g/mol. Its IUPAC name is (NZ,R)-N-[1-[3-(difluoromethyl)-6-fluoro-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(NZ,R)-N-[1-[3-(difluoromethyl)-6-fluoro-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide
PubChem CID170753699
Molecular FormulaC20H24F3N3O3S
Molecular Weight443.49 g/mol
Exact Mass443.15
IUPAC Name(NZ,R)-N-[1-[3-(difluoromethyl)-6-fluoro-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide
SMILESC/C(=N/[S@](=O)C(C)(C)C)c1cc(F)cc2c(=O)n(C(F)F)c(C3CCOCC3)nc12
InChIInChI=1S/C20H24F3N3O3S/c1-11(25-30(28)20(2,3)4)14-9-13(21)10-15-16(14)24-17(12-5-7-29-8-6-12)26(18(15)27)19(22)23/h9-10,12,19H,5-8H2,1-4H3/b25-11-/t30-/m1/s1
InChIKeyXZUMFXMRYFRAMC-XWJBXVJSSA-N
XLogP4.10
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.49
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NZ,R)-N-[1-[3-(difluoromethyl)-6-fluoro-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of (NZ,R)-N-[1-[3-(difluoromethyl)-6-fluoro-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide (CID 170753699) is (NZ,R)-N-[1-[3-(difluoromethyl)-6-fluoro-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (NZ,R)-N-[1-[3-(difluoromethyl)-6-fluoro-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (NZ,R)-N-[1-[3-(difluoromethyl)-6-fluoro-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide is C/C(=N/[S@](=O)C(C)(C)C)c1cc(F)cc2c(=O)n(C(F)F)c(C3CCOCC3)nc12.
What is the InChIKey of (NZ,R)-N-[1-[3-(difluoromethyl)-6-fluoro-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is XZUMFXMRYFRAMC-XWJBXVJSSA-N. The full InChI is InChI=1S/C20H24F3N3O3S/c1-11(25-30(28)20(2,3)4)14-9-13(21)10-15-16(14)24-17(12-5-7-29-8-6-12)26(18(15)27)19(22)23/h9-10,12,19H,5-8H2,1-4H3/b25-11-/t30-/m1/s1.
What are the key properties of (NZ,R)-N-[1-[3-(difluoromethyl)-6-fluoro-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide?
(NZ,R)-N-[1-[3-(difluoromethyl)-6-fluoro-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 443.49 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ,R)-N-[1-[3-(difluoromethyl)-6-fluoro-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 170753699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).