(3R)-3-[5-[(1R,4R)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]furo[3,2-b]pyridin-2-yl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione

C28H28FN5O5 — CID 58053633

IUPAC(3R)-3-[5-[(1R,4R)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]furo[3,2-b]pyridin-2-yl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione
SMILESCCN1C[C@H]2C[C@@H]1CN2c1ccc2oc([C@]3(CN4Cc5ccc(OC)c(F)c5C4=O)CC(=O)NC3=O)cc2n1
InChIInChI=1S/C28H28FN5O5/c1-3-32-12-17-8-16(32)13-34(17)22-7-6-19-18(30-22)9-21(39-19)28(10-23(35)31-27(28)37)14-33-11-15-4-5-20(38-2)25(29)24(15)26(33)36/h4-7,9,16-17H,3,8,10-14H2,1-2H3,(H,31,35,37)/t16-,17-,28-/m1/s1
InChIKeyHYFYEMJNWGWIPD-FGHSDJDKSA-N
MW533.56 g/mol
LogP2.20
Rot. Bonds6

About (3R)-3-[5-[(1R,4R)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]furo[3,2-b]pyridin-2-yl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione

(3R)-3-[5-[(1R,4R)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]furo[3,2-b]pyridin-2-yl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione (PubChem CID 58053633) has the molecular formula C28H28FN5O5 and a molecular weight of 533.56 g/mol. Its IUPAC name is (3R)-3-[5-[(1R,4R)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]furo[3,2-b]pyridin-2-yl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-3-[5-[(1R,4R)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]furo[3,2-b]pyridin-2-yl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione
PubChem CID58053633
Molecular FormulaC28H28FN5O5
Molecular Weight533.56 g/mol
Exact Mass533.21
IUPAC Name(3R)-3-[5-[(1R,4R)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]furo[3,2-b]pyridin-2-yl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione
SMILESCCN1C[C@H]2C[C@@H]1CN2c1ccc2oc([C@]3(CN4Cc5ccc(OC)c(F)c5C4=O)CC(=O)NC3=O)cc2n1
InChIInChI=1S/C28H28FN5O5/c1-3-32-12-17-8-16(32)13-34(17)22-7-6-19-18(30-22)9-21(39-19)28(10-23(35)31-27(28)37)14-33-11-15-4-5-20(38-2)25(29)24(15)26(33)36/h4-7,9,16-17H,3,8,10-14H2,1-2H3,(H,31,35,37)/t16-,17-,28-/m1/s1
InChIKeyHYFYEMJNWGWIPD-FGHSDJDKSA-N
XLogP2.20
TPSA108.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.56
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3R)-3-[5-[(1R,4R)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]furo[3,2-b]pyridin-2-yl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[5-[(1R,4R)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]furo[3,2-b]pyridin-2-yl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione?
The IUPAC name of (3R)-3-[5-[(1R,4R)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]furo[3,2-b]pyridin-2-yl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione (CID 58053633) is (3R)-3-[5-[(1R,4R)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]furo[3,2-b]pyridin-2-yl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-3-[5-[(1R,4R)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]furo[3,2-b]pyridin-2-yl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione?
The canonical SMILES for (3R)-3-[5-[(1R,4R)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]furo[3,2-b]pyridin-2-yl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione is CCN1C[C@H]2C[C@@H]1CN2c1ccc2oc([C@]3(CN4Cc5ccc(OC)c(F)c5C4=O)CC(=O)NC3=O)cc2n1.
What is the InChIKey of (3R)-3-[5-[(1R,4R)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]furo[3,2-b]pyridin-2-yl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione?
The InChIKey is HYFYEMJNWGWIPD-FGHSDJDKSA-N. The full InChI is InChI=1S/C28H28FN5O5/c1-3-32-12-17-8-16(32)13-34(17)22-7-6-19-18(30-22)9-21(39-19)28(10-23(35)31-27(28)37)14-33-11-15-4-5-20(38-2)25(29)24(15)26(33)36/h4-7,9,16-17H,3,8,10-14H2,1-2H3,(H,31,35,37)/t16-,17-,28-/m1/s1.
What are the key properties of (3R)-3-[5-[(1R,4R)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]furo[3,2-b]pyridin-2-yl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione?
(3R)-3-[5-[(1R,4R)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]furo[3,2-b]pyridin-2-yl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione has a molecular weight of 533.56 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[5-[(1R,4R)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]furo[3,2-b]pyridin-2-yl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 58053633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).