(5S)-5-[(4,6-difluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-furo[3,2-b]pyridin-2-ylimidazolidine-2,4-dione

C20H14F2N4O5 — CID 45274030

IUPAC(5S)-5-[(4,6-difluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-furo[3,2-b]pyridin-2-ylimidazolidine-2,4-dione
SMILESCOc1c(F)cc2c(c1F)C(=O)N(C[C@@]1(c3cc4ncccc4o3)NC(=O)NC1=O)C2
InChIInChI=1S/C20H14F2N4O5/c1-30-16-10(21)5-9-7-26(17(27)14(9)15(16)22)8-20(18(28)24-19(29)25-20)13-6-11-12(31-13)3-2-4-23-11/h2-6H,7-8H2,1H3,(H2,24,25,28,29)/t20-/m0/s1
InChIKeyVGJPGFNJBSRHRC-FQEVSTJZSA-N
MW428.35 g/mol
LogP1.81
Rot. Bonds4

About (5S)-5-[(4,6-difluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-furo[3,2-b]pyridin-2-ylimidazolidine-2,4-dione

(5S)-5-[(4,6-difluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-furo[3,2-b]pyridin-2-ylimidazolidine-2,4-dione (PubChem CID 45274030) has the molecular formula C20H14F2N4O5 and a molecular weight of 428.35 g/mol. Its IUPAC name is (5S)-5-[(4,6-difluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-furo[3,2-b]pyridin-2-ylimidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-[(4,6-difluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-furo[3,2-b]pyridin-2-ylimidazolidine-2,4-dione
PubChem CID45274030
Molecular FormulaC20H14F2N4O5
Molecular Weight428.35 g/mol
Exact Mass428.09
IUPAC Name(5S)-5-[(4,6-difluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-furo[3,2-b]pyridin-2-ylimidazolidine-2,4-dione
SMILESCOc1c(F)cc2c(c1F)C(=O)N(C[C@@]1(c3cc4ncccc4o3)NC(=O)NC1=O)C2
InChIInChI=1S/C20H14F2N4O5/c1-30-16-10(21)5-9-7-26(17(27)14(9)15(16)22)8-20(18(28)24-19(29)25-20)13-6-11-12(31-13)3-2-4-23-11/h2-6H,7-8H2,1H3,(H2,24,25,28,29)/t20-/m0/s1
InChIKeyVGJPGFNJBSRHRC-FQEVSTJZSA-N
XLogP1.81
TPSA113.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.35
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (5S)-5-[(4,6-difluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-furo[3,2-b]pyridin-2-ylimidazolidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(4,6-difluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-furo[3,2-b]pyridin-2-ylimidazolidine-2,4-dione?
The IUPAC name of (5S)-5-[(4,6-difluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-furo[3,2-b]pyridin-2-ylimidazolidine-2,4-dione (CID 45274030) is (5S)-5-[(4,6-difluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-furo[3,2-b]pyridin-2-ylimidazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-[(4,6-difluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-furo[3,2-b]pyridin-2-ylimidazolidine-2,4-dione?
The canonical SMILES for (5S)-5-[(4,6-difluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-furo[3,2-b]pyridin-2-ylimidazolidine-2,4-dione is COc1c(F)cc2c(c1F)C(=O)N(C[C@@]1(c3cc4ncccc4o3)NC(=O)NC1=O)C2.
What is the InChIKey of (5S)-5-[(4,6-difluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-furo[3,2-b]pyridin-2-ylimidazolidine-2,4-dione?
The InChIKey is VGJPGFNJBSRHRC-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H14F2N4O5/c1-30-16-10(21)5-9-7-26(17(27)14(9)15(16)22)8-20(18(28)24-19(29)25-20)13-6-11-12(31-13)3-2-4-23-11/h2-6H,7-8H2,1H3,(H2,24,25,28,29)/t20-/m0/s1.
What are the key properties of (5S)-5-[(4,6-difluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-furo[3,2-b]pyridin-2-ylimidazolidine-2,4-dione?
(5S)-5-[(4,6-difluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-furo[3,2-b]pyridin-2-ylimidazolidine-2,4-dione has a molecular weight of 428.35 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(4,6-difluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-furo[3,2-b]pyridin-2-ylimidazolidine-2,4-dione is sourced from PubChem (CID 45274030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).