1-[2-[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]furo[3,2-b]pyridin-5-yl]ethenyl N-amino-N'-ethylcarbamimidate

C25H24FN7O6 — CID 70233955

IUPAC1-[2-[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]furo[3,2-b]pyridin-5-yl]ethenyl N-amino-N'-ethylcarbamimidate
SMILESC=C(O/C(=N/CC)NN)c1ccc2oc([C@]3(CN4Cc5ccc(OC)c(F)c5C4=O)NC(=O)NC3=O)cc2n1
InChIInChI=1S/C25H24FN7O6/c1-4-28-24(32-27)38-12(2)14-6-8-16-15(29-14)9-18(39-16)25(22(35)30-23(36)31-25)11-33-10-13-5-7-17(37-3)20(26)19(13)21(33)34/h5-9H,2,4,10-11,27H2,1,3H3,(H,28,32)(H2,30,31,35,36)/t25-/m0/s1
InChIKeyRIHQMFYHKKTWCI-VWLOTQADSA-N
MW537.51 g/mol
LogP1.49
Rot. Bonds7

About 1-[2-[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]furo[3,2-b]pyridin-5-yl]ethenyl N-amino-N'-ethylcarbamimidate

1-[2-[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]furo[3,2-b]pyridin-5-yl]ethenyl N-amino-N'-ethylcarbamimidate (PubChem CID 70233955) has the molecular formula C25H24FN7O6 and a molecular weight of 537.51 g/mol. Its IUPAC name is 1-[2-[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]furo[3,2-b]pyridin-5-yl]ethenyl N-amino-N'-ethylcarbamimidate.

Molecular Properties

Compound Name1-[2-[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]furo[3,2-b]pyridin-5-yl]ethenyl N-amino-N'-ethylcarbamimidate
PubChem CID70233955
Molecular FormulaC25H24FN7O6
Molecular Weight537.51 g/mol
Exact Mass537.18
IUPAC Name1-[2-[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]furo[3,2-b]pyridin-5-yl]ethenyl N-amino-N'-ethylcarbamimidate
SMILESC=C(O/C(=N/CC)NN)c1ccc2oc([C@]3(CN4Cc5ccc(OC)c(F)c5C4=O)NC(=O)NC3=O)cc2n1
InChIInChI=1S/C25H24FN7O6/c1-4-28-24(32-27)38-12(2)14-6-8-16-15(29-14)9-18(39-16)25(22(35)30-23(36)31-25)11-33-10-13-5-7-17(37-3)20(26)19(13)21(33)34/h5-9H,2,4,10-11,27H2,1,3H3,(H,28,32)(H2,30,31,35,36)/t25-/m0/s1
InChIKeyRIHQMFYHKKTWCI-VWLOTQADSA-N
XLogP1.49
TPSA173.41 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.51
LogP ≤ 51.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]furo[3,2-b]pyridin-5-yl]ethenyl N-amino-N'-ethylcarbamimidate?
The IUPAC name of 1-[2-[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]furo[3,2-b]pyridin-5-yl]ethenyl N-amino-N'-ethylcarbamimidate (CID 70233955) is 1-[2-[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]furo[3,2-b]pyridin-5-yl]ethenyl N-amino-N'-ethylcarbamimidate.
What is the SMILES notation for 1-[2-[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]furo[3,2-b]pyridin-5-yl]ethenyl N-amino-N'-ethylcarbamimidate?
The canonical SMILES for 1-[2-[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]furo[3,2-b]pyridin-5-yl]ethenyl N-amino-N'-ethylcarbamimidate is C=C(O/C(=N/CC)NN)c1ccc2oc([C@]3(CN4Cc5ccc(OC)c(F)c5C4=O)NC(=O)NC3=O)cc2n1.
What is the InChIKey of 1-[2-[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]furo[3,2-b]pyridin-5-yl]ethenyl N-amino-N'-ethylcarbamimidate?
The InChIKey is RIHQMFYHKKTWCI-VWLOTQADSA-N. The full InChI is InChI=1S/C25H24FN7O6/c1-4-28-24(32-27)38-12(2)14-6-8-16-15(29-14)9-18(39-16)25(22(35)30-23(36)31-25)11-33-10-13-5-7-17(37-3)20(26)19(13)21(33)34/h5-9H,2,4,10-11,27H2,1,3H3,(H,28,32)(H2,30,31,35,36)/t25-/m0/s1.
What are the key properties of 1-[2-[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]furo[3,2-b]pyridin-5-yl]ethenyl N-amino-N'-ethylcarbamimidate?
1-[2-[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]furo[3,2-b]pyridin-5-yl]ethenyl N-amino-N'-ethylcarbamimidate has a molecular weight of 537.51 g/mol, XLogP of 1.49, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]furo[3,2-b]pyridin-5-yl]ethenyl N-amino-N'-ethylcarbamimidate is sourced from PubChem (CID 70233955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).