7-fluoro-1-[(2S,3R)-7-fluoro-2-(methylaminomethyl)-2,3,3a,4-tetrahydro-1-benzofuran-3-yl]-3,3-dimethylindol-2-one

C20H22F2N2O2 — CID 68801193

IUPAC7-fluoro-1-[(2S,3R)-7-fluoro-2-(methylaminomethyl)-2,3,3a,4-tetrahydro-1-benzofuran-3-yl]-3,3-dimethylindol-2-one
SMILESCNC[C@@H]1OC2=C(F)C=CCC2[C@H]1N1C(=O)C(C)(C)c2cccc(F)c21
InChIInChI=1S/C20H22F2N2O2/c1-20(2)12-7-5-8-13(21)17(12)24(19(20)25)16-11-6-4-9-14(22)18(11)26-15(16)10-23-3/h4-5,7-9,11,15-16,23H,6,10H2,1-3H3/t11?,15-,16+/m0/s1
InChIKeyWGWWTSWTPWRPLC-JNMIHDSVSA-N
MW360.40 g/mol
LogP3.19
Rot. Bonds3

About 7-fluoro-1-[(2S,3R)-7-fluoro-2-(methylaminomethyl)-2,3,3a,4-tetrahydro-1-benzofuran-3-yl]-3,3-dimethylindol-2-one

7-fluoro-1-[(2S,3R)-7-fluoro-2-(methylaminomethyl)-2,3,3a,4-tetrahydro-1-benzofuran-3-yl]-3,3-dimethylindol-2-one (PubChem CID 68801193) has the molecular formula C20H22F2N2O2 and a molecular weight of 360.40 g/mol. Its IUPAC name is 7-fluoro-1-[(2S,3R)-7-fluoro-2-(methylaminomethyl)-2,3,3a,4-tetrahydro-1-benzofuran-3-yl]-3,3-dimethylindol-2-one.

Molecular Properties

Compound Name7-fluoro-1-[(2S,3R)-7-fluoro-2-(methylaminomethyl)-2,3,3a,4-tetrahydro-1-benzofuran-3-yl]-3,3-dimethylindol-2-one
PubChem CID68801193
Molecular FormulaC20H22F2N2O2
Molecular Weight360.40 g/mol
Exact Mass360.16
IUPAC Name7-fluoro-1-[(2S,3R)-7-fluoro-2-(methylaminomethyl)-2,3,3a,4-tetrahydro-1-benzofuran-3-yl]-3,3-dimethylindol-2-one
SMILESCNC[C@@H]1OC2=C(F)C=CCC2[C@H]1N1C(=O)C(C)(C)c2cccc(F)c21
InChIInChI=1S/C20H22F2N2O2/c1-20(2)12-7-5-8-13(21)17(12)24(19(20)25)16-11-6-4-9-14(22)18(11)26-15(16)10-23-3/h4-5,7-9,11,15-16,23H,6,10H2,1-3H3/t11?,15-,16+/m0/s1
InChIKeyWGWWTSWTPWRPLC-JNMIHDSVSA-N
XLogP3.19
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-1-[(2S,3R)-7-fluoro-2-(methylaminomethyl)-2,3,3a,4-tetrahydro-1-benzofuran-3-yl]-3,3-dimethylindol-2-one?
The IUPAC name of 7-fluoro-1-[(2S,3R)-7-fluoro-2-(methylaminomethyl)-2,3,3a,4-tetrahydro-1-benzofuran-3-yl]-3,3-dimethylindol-2-one (CID 68801193) is 7-fluoro-1-[(2S,3R)-7-fluoro-2-(methylaminomethyl)-2,3,3a,4-tetrahydro-1-benzofuran-3-yl]-3,3-dimethylindol-2-one.
What is the SMILES notation for 7-fluoro-1-[(2S,3R)-7-fluoro-2-(methylaminomethyl)-2,3,3a,4-tetrahydro-1-benzofuran-3-yl]-3,3-dimethylindol-2-one?
The canonical SMILES for 7-fluoro-1-[(2S,3R)-7-fluoro-2-(methylaminomethyl)-2,3,3a,4-tetrahydro-1-benzofuran-3-yl]-3,3-dimethylindol-2-one is CNC[C@@H]1OC2=C(F)C=CCC2[C@H]1N1C(=O)C(C)(C)c2cccc(F)c21.
What is the InChIKey of 7-fluoro-1-[(2S,3R)-7-fluoro-2-(methylaminomethyl)-2,3,3a,4-tetrahydro-1-benzofuran-3-yl]-3,3-dimethylindol-2-one?
The InChIKey is WGWWTSWTPWRPLC-JNMIHDSVSA-N. The full InChI is InChI=1S/C20H22F2N2O2/c1-20(2)12-7-5-8-13(21)17(12)24(19(20)25)16-11-6-4-9-14(22)18(11)26-15(16)10-23-3/h4-5,7-9,11,15-16,23H,6,10H2,1-3H3/t11?,15-,16+/m0/s1.
What are the key properties of 7-fluoro-1-[(2S,3R)-7-fluoro-2-(methylaminomethyl)-2,3,3a,4-tetrahydro-1-benzofuran-3-yl]-3,3-dimethylindol-2-one?
7-fluoro-1-[(2S,3R)-7-fluoro-2-(methylaminomethyl)-2,3,3a,4-tetrahydro-1-benzofuran-3-yl]-3,3-dimethylindol-2-one has a molecular weight of 360.40 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-1-[(2S,3R)-7-fluoro-2-(methylaminomethyl)-2,3,3a,4-tetrahydro-1-benzofuran-3-yl]-3,3-dimethylindol-2-one is sourced from PubChem (CID 68801193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).