7'-ethenyl-4'-fluoro-1'-hydroxy-2',2'-dimethyl-1'-(1-methylpiperidin-4-yl)spiro[1,3-dioxepine-2,3'-indene]-4,7-dione

C23H26FNO5 — CID 140519036

IUPAC7'-ethenyl-4'-fluoro-1'-hydroxy-2',2'-dimethyl-1'-(1-methylpiperidin-4-yl)spiro[1,3-dioxepine-2,3'-indene]-4,7-dione
SMILESC=Cc1ccc(F)c2c1C(O)(C1CCN(C)CC1)C(C)(C)C21OC(=O)C=CC(=O)O1
InChIInChI=1S/C23H26FNO5/c1-5-14-6-7-16(24)20-19(14)22(28,15-10-12-25(4)13-11-15)21(2,3)23(20)29-17(26)8-9-18(27)30-23/h5-9,15,28H,1,10-13H2,2-4H3
InChIKeySFLAMRCGCSEGRV-UHFFFAOYSA-N
MW415.46 g/mol
LogP2.85
Rot. Bonds2

About 7'-ethenyl-4'-fluoro-1'-hydroxy-2',2'-dimethyl-1'-(1-methylpiperidin-4-yl)spiro[1,3-dioxepine-2,3'-indene]-4,7-dione

7'-ethenyl-4'-fluoro-1'-hydroxy-2',2'-dimethyl-1'-(1-methylpiperidin-4-yl)spiro[1,3-dioxepine-2,3'-indene]-4,7-dione (PubChem CID 140519036) has the molecular formula C23H26FNO5 and a molecular weight of 415.46 g/mol. Its IUPAC name is 7'-ethenyl-4'-fluoro-1'-hydroxy-2',2'-dimethyl-1'-(1-methylpiperidin-4-yl)spiro[1,3-dioxepine-2,3'-indene]-4,7-dione.

Molecular Properties

Compound Name7'-ethenyl-4'-fluoro-1'-hydroxy-2',2'-dimethyl-1'-(1-methylpiperidin-4-yl)spiro[1,3-dioxepine-2,3'-indene]-4,7-dione
PubChem CID140519036
Molecular FormulaC23H26FNO5
Molecular Weight415.46 g/mol
Exact Mass415.18
IUPAC Name7'-ethenyl-4'-fluoro-1'-hydroxy-2',2'-dimethyl-1'-(1-methylpiperidin-4-yl)spiro[1,3-dioxepine-2,3'-indene]-4,7-dione
SMILESC=Cc1ccc(F)c2c1C(O)(C1CCN(C)CC1)C(C)(C)C21OC(=O)C=CC(=O)O1
InChIInChI=1S/C23H26FNO5/c1-5-14-6-7-16(24)20-19(14)22(28,15-10-12-25(4)13-11-15)21(2,3)23(20)29-17(26)8-9-18(27)30-23/h5-9,15,28H,1,10-13H2,2-4H3
InChIKeySFLAMRCGCSEGRV-UHFFFAOYSA-N
XLogP2.85
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.46
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7'-ethenyl-4'-fluoro-1'-hydroxy-2',2'-dimethyl-1'-(1-methylpiperidin-4-yl)spiro[1,3-dioxepine-2,3'-indene]-4,7-dione with MolForge

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Related Compounds

7'-fluoro-3'-hydroxy-2',2'-dimethyl-3'-(1-methylpiperidin-4-yl)-4,7-dioxospiro[1,3-dioxepine-2,1'-indene]-4'-carbonitrile
CID 140519030
7-ethenyl-4-fluoro-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol
CID 58951028
4,7-difluoro-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol
CID 58951140
8-bromo-5-fluoro-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3,4-dihydronaphthalen-1-ol
CID 58950910
but-2-enedioic acid;7-fluoro-3-hydroxy-2,2-dimethyl-3-(1-methylpiperidin-4-yl)-1H-indene-4-carbonitrile
CID 69350206
3-bromo-4-fluoro-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol
CID 141136634
7-ethyl-5-fluoro-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol
CID 69351084
7-fluoro-6-methoxy-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol
CID 58951058
4,6-difluoro-7-methoxy-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol
CID 58951210
4-bromo-6-fluoro-2,2,5-trimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol
CID 58950909
3-ethoxy-6-fluoro-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol
CID 151219717
6-bromo-2,2-dimethyl-1-(1-methylpiperidin-4-yl)-3H-inden-1-ol
CID 58950985

Frequently Asked Questions

What is the IUPAC name of 7'-ethenyl-4'-fluoro-1'-hydroxy-2',2'-dimethyl-1'-(1-methylpiperidin-4-yl)spiro[1,3-dioxepine-2,3'-indene]-4,7-dione?
The IUPAC name of 7'-ethenyl-4'-fluoro-1'-hydroxy-2',2'-dimethyl-1'-(1-methylpiperidin-4-yl)spiro[1,3-dioxepine-2,3'-indene]-4,7-dione (CID 140519036) is 7'-ethenyl-4'-fluoro-1'-hydroxy-2',2'-dimethyl-1'-(1-methylpiperidin-4-yl)spiro[1,3-dioxepine-2,3'-indene]-4,7-dione.
What is the SMILES notation for 7'-ethenyl-4'-fluoro-1'-hydroxy-2',2'-dimethyl-1'-(1-methylpiperidin-4-yl)spiro[1,3-dioxepine-2,3'-indene]-4,7-dione?
The canonical SMILES for 7'-ethenyl-4'-fluoro-1'-hydroxy-2',2'-dimethyl-1'-(1-methylpiperidin-4-yl)spiro[1,3-dioxepine-2,3'-indene]-4,7-dione is C=Cc1ccc(F)c2c1C(O)(C1CCN(C)CC1)C(C)(C)C21OC(=O)C=CC(=O)O1.
What is the InChIKey of 7'-ethenyl-4'-fluoro-1'-hydroxy-2',2'-dimethyl-1'-(1-methylpiperidin-4-yl)spiro[1,3-dioxepine-2,3'-indene]-4,7-dione?
The InChIKey is SFLAMRCGCSEGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FNO5/c1-5-14-6-7-16(24)20-19(14)22(28,15-10-12-25(4)13-11-15)21(2,3)23(20)29-17(26)8-9-18(27)30-23/h5-9,15,28H,1,10-13H2,2-4H3.
What are the key properties of 7'-ethenyl-4'-fluoro-1'-hydroxy-2',2'-dimethyl-1'-(1-methylpiperidin-4-yl)spiro[1,3-dioxepine-2,3'-indene]-4,7-dione?
7'-ethenyl-4'-fluoro-1'-hydroxy-2',2'-dimethyl-1'-(1-methylpiperidin-4-yl)spiro[1,3-dioxepine-2,3'-indene]-4,7-dione has a molecular weight of 415.46 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7'-ethenyl-4'-fluoro-1'-hydroxy-2',2'-dimethyl-1'-(1-methylpiperidin-4-yl)spiro[1,3-dioxepine-2,3'-indene]-4,7-dione is sourced from PubChem (CID 140519036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).