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

C22H28FN3O3S — CID 170753307

IUPAC(NE,R)-N-[1-[3-cyclopropyl-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(C3CC3)c(C3CCOCC3)nc12
InChIInChI=1S/C22H28FN3O3S/c1-13(25-30(28)22(2,3)4)17-11-15(23)12-18-19(17)24-20(14-7-9-29-10-8-14)26(21(18)27)16-5-6-16/h11-12,14,16H,5-10H2,1-4H3/b25-13+/t30-/m1/s1
InChIKeyDVAYTBBFYLKJAL-GVRLQMCNSA-N
MW433.55 g/mol
LogP4.04
Rot. Bonds4

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

(NE,R)-N-[1-[3-cyclopropyl-6-fluoro-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide (PubChem CID 170753307) has the molecular formula C22H28FN3O3S and a molecular weight of 433.55 g/mol. Its IUPAC name is (NE,R)-N-[1-[3-cyclopropyl-6-fluoro-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(NE,R)-N-[1-[3-cyclopropyl-6-fluoro-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide
PubChem CID170753307
Molecular FormulaC22H28FN3O3S
Molecular Weight433.55 g/mol
Exact Mass433.18
IUPAC Name(NE,R)-N-[1-[3-cyclopropyl-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(C3CC3)c(C3CCOCC3)nc12
InChIInChI=1S/C22H28FN3O3S/c1-13(25-30(28)22(2,3)4)17-11-15(23)12-18-19(17)24-20(14-7-9-29-10-8-14)26(21(18)27)16-5-6-16/h11-12,14,16H,5-10H2,1-4H3/b25-13+/t30-/m1/s1
InChIKeyDVAYTBBFYLKJAL-GVRLQMCNSA-N
XLogP4.04
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 54.04
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 (NE,R)-N-[1-[3-cyclopropyl-6-fluoro-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of (NE,R)-N-[1-[3-cyclopropyl-6-fluoro-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide (CID 170753307) is (NE,R)-N-[1-[3-cyclopropyl-6-fluoro-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (NE,R)-N-[1-[3-cyclopropyl-6-fluoro-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (NE,R)-N-[1-[3-cyclopropyl-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(C3CC3)c(C3CCOCC3)nc12.
What is the InChIKey of (NE,R)-N-[1-[3-cyclopropyl-6-fluoro-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is DVAYTBBFYLKJAL-GVRLQMCNSA-N. The full InChI is InChI=1S/C22H28FN3O3S/c1-13(25-30(28)22(2,3)4)17-11-15(23)12-18-19(17)24-20(14-7-9-29-10-8-14)26(21(18)27)16-5-6-16/h11-12,14,16H,5-10H2,1-4H3/b25-13+/t30-/m1/s1.
What are the key properties of (NE,R)-N-[1-[3-cyclopropyl-6-fluoro-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide?
(NE,R)-N-[1-[3-cyclopropyl-6-fluoro-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 433.55 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NE,R)-N-[1-[3-cyclopropyl-6-fluoro-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 170753307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).