2-[4-fluoro-3-[[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]phenoxy]ethyl pyrrolidine-1-carboxylate

C28H31FN4O5 — CID 121314407

IUPAC2-[4-fluoro-3-[[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]phenoxy]ethyl pyrrolidine-1-carboxylate
SMILESC=C1CCC(N2Cc3c(NCc4cc(OCCOC(=O)N5CCCC5)ccc4F)cccc3C2=O)C(=O)N1
InChIInChI=1S/C28H31FN4O5/c1-18-7-10-25(26(34)31-18)33-17-22-21(27(33)35)5-4-6-24(22)30-16-19-15-20(8-9-23(19)29)37-13-14-38-28(36)32-11-2-3-12-32/h4-6,8-9,15,25,30H,1-3,7,10-14,16-17H2,(H,31,34)
InChIKeySYMNTTSIXXDSKR-UHFFFAOYSA-N
MW522.58 g/mol
LogP3.80
Rot. Bonds8

About 2-[4-fluoro-3-[[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]phenoxy]ethyl pyrrolidine-1-carboxylate

2-[4-fluoro-3-[[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]phenoxy]ethyl pyrrolidine-1-carboxylate (PubChem CID 121314407) has the molecular formula C28H31FN4O5 and a molecular weight of 522.58 g/mol. Its IUPAC name is 2-[4-fluoro-3-[[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]phenoxy]ethyl pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name2-[4-fluoro-3-[[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]phenoxy]ethyl pyrrolidine-1-carboxylate
PubChem CID121314407
Molecular FormulaC28H31FN4O5
Molecular Weight522.58 g/mol
Exact Mass522.23
IUPAC Name2-[4-fluoro-3-[[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]phenoxy]ethyl pyrrolidine-1-carboxylate
SMILESC=C1CCC(N2Cc3c(NCc4cc(OCCOC(=O)N5CCCC5)ccc4F)cccc3C2=O)C(=O)N1
InChIInChI=1S/C28H31FN4O5/c1-18-7-10-25(26(34)31-18)33-17-22-21(27(33)35)5-4-6-24(22)30-16-19-15-20(8-9-23(19)29)37-13-14-38-28(36)32-11-2-3-12-32/h4-6,8-9,15,25,30H,1-3,7,10-14,16-17H2,(H,31,34)
InChIKeySYMNTTSIXXDSKR-UHFFFAOYSA-N
XLogP3.80
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.58
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-3-[[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]phenoxy]ethyl pyrrolidine-1-carboxylate?
The IUPAC name of 2-[4-fluoro-3-[[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]phenoxy]ethyl pyrrolidine-1-carboxylate (CID 121314407) is 2-[4-fluoro-3-[[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]phenoxy]ethyl pyrrolidine-1-carboxylate.
What is the SMILES notation for 2-[4-fluoro-3-[[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]phenoxy]ethyl pyrrolidine-1-carboxylate?
The canonical SMILES for 2-[4-fluoro-3-[[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]phenoxy]ethyl pyrrolidine-1-carboxylate is C=C1CCC(N2Cc3c(NCc4cc(OCCOC(=O)N5CCCC5)ccc4F)cccc3C2=O)C(=O)N1.
What is the InChIKey of 2-[4-fluoro-3-[[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]phenoxy]ethyl pyrrolidine-1-carboxylate?
The InChIKey is SYMNTTSIXXDSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O5/c1-18-7-10-25(26(34)31-18)33-17-22-21(27(33)35)5-4-6-24(22)30-16-19-15-20(8-9-23(19)29)37-13-14-38-28(36)32-11-2-3-12-32/h4-6,8-9,15,25,30H,1-3,7,10-14,16-17H2,(H,31,34).
What are the key properties of 2-[4-fluoro-3-[[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]phenoxy]ethyl pyrrolidine-1-carboxylate?
2-[4-fluoro-3-[[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]phenoxy]ethyl pyrrolidine-1-carboxylate has a molecular weight of 522.58 g/mol, XLogP of 3.80, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-3-[[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]phenoxy]ethyl pyrrolidine-1-carboxylate is sourced from PubChem (CID 121314407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).