(5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(8-fluoro-7-oxo-5,6-dihydrofuro[2,3-f]isoindol-2-yl)-3-(phenylmethoxymethyl)imidazolidine-2,4-dione

C31H24F2N4O7 — CID 46190147

IUPAC(5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(8-fluoro-7-oxo-5,6-dihydrofuro[2,3-f]isoindol-2-yl)-3-(phenylmethoxymethyl)imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1F)C(=O)N(C[C@@]1(c3cc4cc5c(c(F)c4o3)C(=O)NC5)NC(=O)N(COCc3ccccc3)C1=O)C2
InChIInChI=1S/C31H24F2N4O7/c1-42-20-8-7-17-12-36(28(39)23(17)24(20)32)14-31(21-10-18-9-19-11-34-27(38)22(19)25(33)26(18)44-21)29(40)37(30(41)35-31)15-43-13-16-5-3-2-4-6-16/h2-10H,11-15H2,1H3,(H,34,38)(H,35,41)/t31-/m0/s1
InChIKeyYPEQQDTXFGBQKX-HKBQPEDESA-N
MW602.55 g/mol
LogP3.54
Rot. Bonds8

About (5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(8-fluoro-7-oxo-5,6-dihydrofuro[2,3-f]isoindol-2-yl)-3-(phenylmethoxymethyl)imidazolidine-2,4-dione

(5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(8-fluoro-7-oxo-5,6-dihydrofuro[2,3-f]isoindol-2-yl)-3-(phenylmethoxymethyl)imidazolidine-2,4-dione (PubChem CID 46190147) has the molecular formula C31H24F2N4O7 and a molecular weight of 602.55 g/mol. Its IUPAC name is (5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(8-fluoro-7-oxo-5,6-dihydrofuro[2,3-f]isoindol-2-yl)-3-(phenylmethoxymethyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(8-fluoro-7-oxo-5,6-dihydrofuro[2,3-f]isoindol-2-yl)-3-(phenylmethoxymethyl)imidazolidine-2,4-dione
PubChem CID46190147
Molecular FormulaC31H24F2N4O7
Molecular Weight602.55 g/mol
Exact Mass602.16
IUPAC Name(5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(8-fluoro-7-oxo-5,6-dihydrofuro[2,3-f]isoindol-2-yl)-3-(phenylmethoxymethyl)imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1F)C(=O)N(C[C@@]1(c3cc4cc5c(c(F)c4o3)C(=O)NC5)NC(=O)N(COCc3ccccc3)C1=O)C2
InChIInChI=1S/C31H24F2N4O7/c1-42-20-8-7-17-12-36(28(39)23(17)24(20)32)14-31(21-10-18-9-19-11-34-27(38)22(19)25(33)26(18)44-21)29(40)37(30(41)35-31)15-43-13-16-5-3-2-4-6-16/h2-10H,11-15H2,1H3,(H,34,38)(H,35,41)/t31-/m0/s1
InChIKeyYPEQQDTXFGBQKX-HKBQPEDESA-N
XLogP3.54
TPSA130.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.55
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(8-fluoro-7-oxo-5,6-dihydrofuro[2,3-f]isoindol-2-yl)-3-(phenylmethoxymethyl)imidazolidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(8-fluoro-7-oxo-5,6-dihydrofuro[2,3-f]isoindol-2-yl)-3-(phenylmethoxymethyl)imidazolidine-2,4-dione?
The IUPAC name of (5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(8-fluoro-7-oxo-5,6-dihydrofuro[2,3-f]isoindol-2-yl)-3-(phenylmethoxymethyl)imidazolidine-2,4-dione (CID 46190147) is (5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(8-fluoro-7-oxo-5,6-dihydrofuro[2,3-f]isoindol-2-yl)-3-(phenylmethoxymethyl)imidazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(8-fluoro-7-oxo-5,6-dihydrofuro[2,3-f]isoindol-2-yl)-3-(phenylmethoxymethyl)imidazolidine-2,4-dione?
The canonical SMILES for (5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(8-fluoro-7-oxo-5,6-dihydrofuro[2,3-f]isoindol-2-yl)-3-(phenylmethoxymethyl)imidazolidine-2,4-dione is COc1ccc2c(c1F)C(=O)N(C[C@@]1(c3cc4cc5c(c(F)c4o3)C(=O)NC5)NC(=O)N(COCc3ccccc3)C1=O)C2.
What is the InChIKey of (5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(8-fluoro-7-oxo-5,6-dihydrofuro[2,3-f]isoindol-2-yl)-3-(phenylmethoxymethyl)imidazolidine-2,4-dione?
The InChIKey is YPEQQDTXFGBQKX-HKBQPEDESA-N. The full InChI is InChI=1S/C31H24F2N4O7/c1-42-20-8-7-17-12-36(28(39)23(17)24(20)32)14-31(21-10-18-9-19-11-34-27(38)22(19)25(33)26(18)44-21)29(40)37(30(41)35-31)15-43-13-16-5-3-2-4-6-16/h2-10H,11-15H2,1H3,(H,34,38)(H,35,41)/t31-/m0/s1.
What are the key properties of (5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(8-fluoro-7-oxo-5,6-dihydrofuro[2,3-f]isoindol-2-yl)-3-(phenylmethoxymethyl)imidazolidine-2,4-dione?
(5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(8-fluoro-7-oxo-5,6-dihydrofuro[2,3-f]isoindol-2-yl)-3-(phenylmethoxymethyl)imidazolidine-2,4-dione has a molecular weight of 602.55 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(8-fluoro-7-oxo-5,6-dihydrofuro[2,3-f]isoindol-2-yl)-3-(phenylmethoxymethyl)imidazolidine-2,4-dione is sourced from PubChem (CID 46190147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).