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

C22H24FN3O2S — CID 169154787

IUPAC(NZ,R)-N-[1-[2-(4-fluorophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide
SMILESC/C(=N/[S@](=O)C(C)(C)C)c1cc(C)cc2c(=O)n(C)c(-c3ccc(F)cc3)nc12
InChIInChI=1S/C22H24FN3O2S/c1-13-11-17(14(2)25-29(28)22(3,4)5)19-18(12-13)21(27)26(6)20(24-19)15-7-9-16(23)10-8-15/h7-12H,1-6H3/b25-14-/t29-/m1/s1
InChIKeyLKDJXRUDNRIYOH-FWEPQSEOSA-N
MW413.52 g/mol
LogP4.32
Rot. Bonds3

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

(NZ,R)-N-[1-[2-(4-fluorophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide (PubChem CID 169154787) has the molecular formula C22H24FN3O2S and a molecular weight of 413.52 g/mol. Its IUPAC name is (NZ,R)-N-[1-[2-(4-fluorophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(NZ,R)-N-[1-[2-(4-fluorophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide
PubChem CID169154787
Molecular FormulaC22H24FN3O2S
Molecular Weight413.52 g/mol
Exact Mass413.16
IUPAC Name(NZ,R)-N-[1-[2-(4-fluorophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide
SMILESC/C(=N/[S@](=O)C(C)(C)C)c1cc(C)cc2c(=O)n(C)c(-c3ccc(F)cc3)nc12
InChIInChI=1S/C22H24FN3O2S/c1-13-11-17(14(2)25-29(28)22(3,4)5)19-18(12-13)21(27)26(6)20(24-19)15-7-9-16(23)10-8-15/h7-12H,1-6H3/b25-14-/t29-/m1/s1
InChIKeyLKDJXRUDNRIYOH-FWEPQSEOSA-N
XLogP4.32
TPSA64.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-{3-[4-(4-Fluorophenyl)-3,6-Dihydro-1(2h)-Pyridinyl]Propyl}-8-Methyl-4(3h)-Quinazolinone
CID 135460986
3-ethyl-2-[(E)-2-(2-fluorophenyl)ethenyl]quinazolin-4-one
CID 5726632
3-ethyl-2-[2-(4-fluorophenyl)vinyl]-4(3H)-quinazolinone
CID 5733676
6-(4-fluorophenyl)-2-isopropyl-3-[(1-isopropylpiperidin-3-yl)-methyl]quinazolin-4(3H)-one
CID 23631288
HDAC6-IN-4b
CID 71811295
3-(4-fluorophenyl)-2,6-dimethyl-4(3H)-quinazolinone
CID 2796529
(S)-3-((1-ethylpiperidin-3-yl)methyl)-6-(4-fluorophenyl)-2-isopropylquinazolin-4(3H)-one
CID 44428671
2-(3-(4-(4-fluorophenyl)-5,6-dihydropyridin-1(2H)-yl)cyclopent-1-enyl)-8-methylquinazolin-4(3H)-one
CID 135423306
2-[3-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]propyl]-8-methyl-3H-quinazolin-4-one
CID 136446087
(R)-3-((1-ethylpiperidin-3-yl)methyl)-6-(4-fluorophenyl)-2-isopropylquinazolin-4(3H)-one
CID 44428674
N~1~-(2,5-difluorobenzyl)-3-(3,8-dimethyl-4-oxo-3,4-dihydro-2-quinazolinyl)propanamide
CID 53159174
8-(2-Fluorophenyl)-3,6-dimethylquinazolin-4-one
CID 164610678

Frequently Asked Questions

What is the IUPAC name of (NZ,R)-N-[1-[2-(4-fluorophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of (NZ,R)-N-[1-[2-(4-fluorophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide (CID 169154787) is (NZ,R)-N-[1-[2-(4-fluorophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (NZ,R)-N-[1-[2-(4-fluorophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (NZ,R)-N-[1-[2-(4-fluorophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide is C/C(=N/[S@](=O)C(C)(C)C)c1cc(C)cc2c(=O)n(C)c(-c3ccc(F)cc3)nc12.
What is the InChIKey of (NZ,R)-N-[1-[2-(4-fluorophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is LKDJXRUDNRIYOH-FWEPQSEOSA-N. The full InChI is InChI=1S/C22H24FN3O2S/c1-13-11-17(14(2)25-29(28)22(3,4)5)19-18(12-13)21(27)26(6)20(24-19)15-7-9-16(23)10-8-15/h7-12H,1-6H3/b25-14-/t29-/m1/s1.
What are the key properties of (NZ,R)-N-[1-[2-(4-fluorophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide?
(NZ,R)-N-[1-[2-(4-fluorophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 413.52 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ,R)-N-[1-[2-(4-fluorophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 169154787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).