7'-fluoro-3'-hydroxy-2',2'-dimethyl-3'-(1-methylpiperidin-4-yl)-4,7-dioxospiro[1,3-dioxepine-2,1'-indene]-4'-carbonitrile

C22H23FN2O5 — CID 140519030

IUPAC7'-fluoro-3'-hydroxy-2',2'-dimethyl-3'-(1-methylpiperidin-4-yl)-4,7-dioxospiro[1,3-dioxepine-2,1'-indene]-4'-carbonitrile
SMILESCN1CCC(C2(O)c3c(C#N)ccc(F)c3C3(OC(=O)C=CC(=O)O3)C2(C)C)CC1
InChIInChI=1S/C22H23FN2O5/c1-20(2)21(28,14-8-10-25(3)11-9-14)18-13(12-24)4-5-15(23)19(18)22(20)29-16(26)6-7-17(27)30-22/h4-7,14,28H,8-11H2,1-3H3
InChIKeyRGFGHGUFVHWEBP-UHFFFAOYSA-N
MW414.43 g/mol
LogP2.08
Rot. Bonds1

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

7'-fluoro-3'-hydroxy-2',2'-dimethyl-3'-(1-methylpiperidin-4-yl)-4,7-dioxospiro[1,3-dioxepine-2,1'-indene]-4'-carbonitrile (PubChem CID 140519030) has the molecular formula C22H23FN2O5 and a molecular weight of 414.43 g/mol. Its IUPAC name is 7'-fluoro-3'-hydroxy-2',2'-dimethyl-3'-(1-methylpiperidin-4-yl)-4,7-dioxospiro[1,3-dioxepine-2,1'-indene]-4'-carbonitrile.

Molecular Properties

Compound Name7'-fluoro-3'-hydroxy-2',2'-dimethyl-3'-(1-methylpiperidin-4-yl)-4,7-dioxospiro[1,3-dioxepine-2,1'-indene]-4'-carbonitrile
PubChem CID140519030
Molecular FormulaC22H23FN2O5
Molecular Weight414.43 g/mol
Exact Mass414.16
IUPAC Name7'-fluoro-3'-hydroxy-2',2'-dimethyl-3'-(1-methylpiperidin-4-yl)-4,7-dioxospiro[1,3-dioxepine-2,1'-indene]-4'-carbonitrile
SMILESCN1CCC(C2(O)c3c(C#N)ccc(F)c3C3(OC(=O)C=CC(=O)O3)C2(C)C)CC1
InChIInChI=1S/C22H23FN2O5/c1-20(2)21(28,14-8-10-25(3)11-9-14)18-13(12-24)4-5-15(23)19(18)22(20)29-16(26)6-7-17(27)30-22/h4-7,14,28H,8-11H2,1-3H3
InChIKeyRGFGHGUFVHWEBP-UHFFFAOYSA-N
XLogP2.08
TPSA99.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7'-fluoro-3'-hydroxy-2',2'-dimethyl-3'-(1-methylpiperidin-4-yl)-4,7-dioxospiro[1,3-dioxepine-2,1'-indene]-4'-carbonitrile?
The IUPAC name of 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) is 7'-fluoro-3'-hydroxy-2',2'-dimethyl-3'-(1-methylpiperidin-4-yl)-4,7-dioxospiro[1,3-dioxepine-2,1'-indene]-4'-carbonitrile.
What is the SMILES notation for 7'-fluoro-3'-hydroxy-2',2'-dimethyl-3'-(1-methylpiperidin-4-yl)-4,7-dioxospiro[1,3-dioxepine-2,1'-indene]-4'-carbonitrile?
The canonical SMILES for 7'-fluoro-3'-hydroxy-2',2'-dimethyl-3'-(1-methylpiperidin-4-yl)-4,7-dioxospiro[1,3-dioxepine-2,1'-indene]-4'-carbonitrile is CN1CCC(C2(O)c3c(C#N)ccc(F)c3C3(OC(=O)C=CC(=O)O3)C2(C)C)CC1.
What is the InChIKey of 7'-fluoro-3'-hydroxy-2',2'-dimethyl-3'-(1-methylpiperidin-4-yl)-4,7-dioxospiro[1,3-dioxepine-2,1'-indene]-4'-carbonitrile?
The InChIKey is RGFGHGUFVHWEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O5/c1-20(2)21(28,14-8-10-25(3)11-9-14)18-13(12-24)4-5-15(23)19(18)22(20)29-16(26)6-7-17(27)30-22/h4-7,14,28H,8-11H2,1-3H3.
What are the key properties of 7'-fluoro-3'-hydroxy-2',2'-dimethyl-3'-(1-methylpiperidin-4-yl)-4,7-dioxospiro[1,3-dioxepine-2,1'-indene]-4'-carbonitrile?
7'-fluoro-3'-hydroxy-2',2'-dimethyl-3'-(1-methylpiperidin-4-yl)-4,7-dioxospiro[1,3-dioxepine-2,1'-indene]-4'-carbonitrile has a molecular weight of 414.43 g/mol, XLogP of 2.08, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7'-fluoro-3'-hydroxy-2',2'-dimethyl-3'-(1-methylpiperidin-4-yl)-4,7-dioxospiro[1,3-dioxepine-2,1'-indene]-4'-carbonitrile is sourced from PubChem (CID 140519030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).