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

C20H26FN3O3S — CID 170753585

IUPAC(NZ,R)-N-[1-[6-fluoro-3-methyl-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)c(C3CCOCC3)nc12
InChIInChI=1S/C20H26FN3O3S/c1-12(23-28(26)20(2,3)4)15-10-14(21)11-16-17(15)22-18(24(5)19(16)25)13-6-8-27-9-7-13/h10-11,13H,6-9H2,1-5H3/b23-12-/t28-/m1/s1
InChIKeyIWRZHYKUPSWBBC-VEFMJHAUSA-N
MW407.51 g/mol
LogP3.24
Rot. Bonds3

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

(NZ,R)-N-[1-[6-fluoro-3-methyl-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide (PubChem CID 170753585) has the molecular formula C20H26FN3O3S and a molecular weight of 407.51 g/mol. Its IUPAC name is (NZ,R)-N-[1-[6-fluoro-3-methyl-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(NZ,R)-N-[1-[6-fluoro-3-methyl-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide
PubChem CID170753585
Molecular FormulaC20H26FN3O3S
Molecular Weight407.51 g/mol
Exact Mass407.17
IUPAC Name(NZ,R)-N-[1-[6-fluoro-3-methyl-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)c(C3CCOCC3)nc12
InChIInChI=1S/C20H26FN3O3S/c1-12(23-28(26)20(2,3)4)15-10-14(21)11-16-17(15)22-18(24(5)19(16)25)13-6-8-27-9-7-13/h10-11,13H,6-9H2,1-5H3/b23-12-/t28-/m1/s1
InChIKeyIWRZHYKUPSWBBC-VEFMJHAUSA-N
XLogP3.24
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 53.24
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-[6-fluoro-3-methyl-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of (NZ,R)-N-[1-[6-fluoro-3-methyl-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide (CID 170753585) is (NZ,R)-N-[1-[6-fluoro-3-methyl-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (NZ,R)-N-[1-[6-fluoro-3-methyl-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (NZ,R)-N-[1-[6-fluoro-3-methyl-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)c(C3CCOCC3)nc12.
What is the InChIKey of (NZ,R)-N-[1-[6-fluoro-3-methyl-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is IWRZHYKUPSWBBC-VEFMJHAUSA-N. The full InChI is InChI=1S/C20H26FN3O3S/c1-12(23-28(26)20(2,3)4)15-10-14(21)11-16-17(15)22-18(24(5)19(16)25)13-6-8-27-9-7-13/h10-11,13H,6-9H2,1-5H3/b23-12-/t28-/m1/s1.
What are the key properties of (NZ,R)-N-[1-[6-fluoro-3-methyl-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide?
(NZ,R)-N-[1-[6-fluoro-3-methyl-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 407.51 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ,R)-N-[1-[6-fluoro-3-methyl-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 170753585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).