(7Z)-3-[(3S)-1,1-dioxothiolan-3-yl]-7-[(4-fluorophenyl)methylidene]-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one

C22H20FNO5S — CID 39733984

IUPAC(7Z)-3-[(3S)-1,1-dioxothiolan-3-yl]-7-[(4-fluorophenyl)methylidene]-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one
SMILESCc1c2c(cc3c1O/C(=C\c1ccc(F)cc1)C3=O)CN([C@H]1CCS(=O)(=O)C1)CO2
InChIInChI=1S/C22H20FNO5S/c1-13-21-15(10-24(12-28-21)17-6-7-30(26,27)11-17)9-18-20(25)19(29-22(13)18)8-14-2-4-16(23)5-3-14/h2-5,8-9,17H,6-7,10-12H2,1H3/b19-8-/t17-/m0/s1
InChIKeyAWWDXSOOSHHADS-WKXPIEGGSA-N
MW429.47 g/mol
LogP3.09
Rot. Bonds2

About (7Z)-3-[(3S)-1,1-dioxothiolan-3-yl]-7-[(4-fluorophenyl)methylidene]-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one

(7Z)-3-[(3S)-1,1-dioxothiolan-3-yl]-7-[(4-fluorophenyl)methylidene]-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one (PubChem CID 39733984) has the molecular formula C22H20FNO5S and a molecular weight of 429.47 g/mol. Its IUPAC name is (7Z)-3-[(3S)-1,1-dioxothiolan-3-yl]-7-[(4-fluorophenyl)methylidene]-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one.

Molecular Properties

Compound Name(7Z)-3-[(3S)-1,1-dioxothiolan-3-yl]-7-[(4-fluorophenyl)methylidene]-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one
PubChem CID39733984
Molecular FormulaC22H20FNO5S
Molecular Weight429.47 g/mol
Exact Mass429.10
IUPAC Name(7Z)-3-[(3S)-1,1-dioxothiolan-3-yl]-7-[(4-fluorophenyl)methylidene]-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one
SMILESCc1c2c(cc3c1O/C(=C\c1ccc(F)cc1)C3=O)CN([C@H]1CCS(=O)(=O)C1)CO2
InChIInChI=1S/C22H20FNO5S/c1-13-21-15(10-24(12-28-21)17-6-7-30(26,27)11-17)9-18-20(25)19(29-22(13)18)8-14-2-4-16(23)5-3-14/h2-5,8-9,17H,6-7,10-12H2,1H3/b19-8-/t17-/m0/s1
InChIKeyAWWDXSOOSHHADS-WKXPIEGGSA-N
XLogP3.09
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (7Z)-3-[(3S)-1,1-dioxothiolan-3-yl]-7-[(4-fluorophenyl)methylidene]-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one with MolForge

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Related Compounds

3-[(3S)-1,1-dioxothiolan-3-yl]-7-[(3-fluorophenyl)methylidene]-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one
CID 162809482
(7Z)-3-(1,1-dioxothiolan-3-yl)-7-[(4-ethoxyphenyl)methylidene]-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one
CID 110276009
7-[(3,4-dimethoxyphenyl)methylidene]-3-[(3S)-1,1-dioxothiolan-3-yl]-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one
CID 163146922
(7E)-3-(1,1-dioxothiolan-3-yl)-7-[(3-methoxyphenyl)methylidene]-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one
CID 42649397
(7Z)-3-(1,1-dioxothiolan-3-yl)-9-methyl-7-[(3,4,5-trimethoxyphenyl)methylidene]-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one
CID 110275986
3-cyclopentyl-9-methyl-7-(pyridin-3-ylmethylidene)-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one
CID 78149198
(2Z)-8-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4-ethylphenyl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
CID 25282630
(2Z)-8-[(3R)-1,1-dioxothiolan-3-yl]-2-[(4-propan-2-ylphenyl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
CID 25282599
(2E)-8-(1,1-dioxothiolan-3-yl)-2-[(4-ethoxyphenyl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
CID 110276322
(2E)-8-(1,1-dioxothiolan-3-yl)-2-[(5-methylfuran-2-yl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
CID 110276382
(2Z)-8-(1,1-dioxothiolan-3-yl)-4-methyl-2-(pyridin-4-ylmethylidene)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
CID 110276209
(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-8-(1,1-dioxothiolan-3-yl)-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
CID 110276245

Frequently Asked Questions

What is the IUPAC name of (7Z)-3-[(3S)-1,1-dioxothiolan-3-yl]-7-[(4-fluorophenyl)methylidene]-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one?
The IUPAC name of (7Z)-3-[(3S)-1,1-dioxothiolan-3-yl]-7-[(4-fluorophenyl)methylidene]-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one (CID 39733984) is (7Z)-3-[(3S)-1,1-dioxothiolan-3-yl]-7-[(4-fluorophenyl)methylidene]-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one.
What is the SMILES notation for (7Z)-3-[(3S)-1,1-dioxothiolan-3-yl]-7-[(4-fluorophenyl)methylidene]-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one?
The canonical SMILES for (7Z)-3-[(3S)-1,1-dioxothiolan-3-yl]-7-[(4-fluorophenyl)methylidene]-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one is Cc1c2c(cc3c1O/C(=C\c1ccc(F)cc1)C3=O)CN([C@H]1CCS(=O)(=O)C1)CO2.
What is the InChIKey of (7Z)-3-[(3S)-1,1-dioxothiolan-3-yl]-7-[(4-fluorophenyl)methylidene]-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one?
The InChIKey is AWWDXSOOSHHADS-WKXPIEGGSA-N. The full InChI is InChI=1S/C22H20FNO5S/c1-13-21-15(10-24(12-28-21)17-6-7-30(26,27)11-17)9-18-20(25)19(29-22(13)18)8-14-2-4-16(23)5-3-14/h2-5,8-9,17H,6-7,10-12H2,1H3/b19-8-/t17-/m0/s1.
What are the key properties of (7Z)-3-[(3S)-1,1-dioxothiolan-3-yl]-7-[(4-fluorophenyl)methylidene]-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one?
(7Z)-3-[(3S)-1,1-dioxothiolan-3-yl]-7-[(4-fluorophenyl)methylidene]-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one has a molecular weight of 429.47 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z)-3-[(3S)-1,1-dioxothiolan-3-yl]-7-[(4-fluorophenyl)methylidene]-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one is sourced from PubChem (CID 39733984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).