7-fluoro-2-[[2-hydroxy-4-[2-[4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]ethynyl]-5-oxoimidazolidin-4-yl]methyl]-6-methoxy-3H-isoindol-1-one

C31H24FN5O5 — CID 90772911

IUPAC7-fluoro-2-[[2-hydroxy-4-[2-[4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]ethynyl]-5-oxoimidazolidin-4-yl]methyl]-6-methoxy-3H-isoindol-1-one
SMILESCOc1ccc2c(c1F)C(=O)N(CC1(C#Cc3ccc(-c4nc(-c5cccnc5)ccc4O)cc3)NC(O)NC1=O)C2
InChIInChI=1S/C31H24FN5O5/c1-42-24-11-8-21-16-37(28(39)25(21)26(24)32)17-31(29(40)35-30(41)36-31)13-12-18-4-6-19(7-5-18)27-23(38)10-9-22(34-27)20-3-2-14-33-15-20/h2-11,14-15,30,36,38,41H,16-17H2,1H3,(H,35,40)
InChIKeyPXZQRLSYFWIICR-UHFFFAOYSA-N
MW565.56 g/mol
LogP2.41
Rot. Bonds5

About 7-fluoro-2-[[2-hydroxy-4-[2-[4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]ethynyl]-5-oxoimidazolidin-4-yl]methyl]-6-methoxy-3H-isoindol-1-one

7-fluoro-2-[[2-hydroxy-4-[2-[4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]ethynyl]-5-oxoimidazolidin-4-yl]methyl]-6-methoxy-3H-isoindol-1-one (PubChem CID 90772911) has the molecular formula C31H24FN5O5 and a molecular weight of 565.56 g/mol. Its IUPAC name is 7-fluoro-2-[[2-hydroxy-4-[2-[4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]ethynyl]-5-oxoimidazolidin-4-yl]methyl]-6-methoxy-3H-isoindol-1-one.

Molecular Properties

Compound Name7-fluoro-2-[[2-hydroxy-4-[2-[4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]ethynyl]-5-oxoimidazolidin-4-yl]methyl]-6-methoxy-3H-isoindol-1-one
PubChem CID90772911
Molecular FormulaC31H24FN5O5
Molecular Weight565.56 g/mol
Exact Mass565.18
IUPAC Name7-fluoro-2-[[2-hydroxy-4-[2-[4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]ethynyl]-5-oxoimidazolidin-4-yl]methyl]-6-methoxy-3H-isoindol-1-one
SMILESCOc1ccc2c(c1F)C(=O)N(CC1(C#Cc3ccc(-c4nc(-c5cccnc5)ccc4O)cc3)NC(O)NC1=O)C2
InChIInChI=1S/C31H24FN5O5/c1-42-24-11-8-21-16-37(28(39)25(21)26(24)32)17-31(29(40)35-30(41)36-31)13-12-18-4-6-19(7-5-18)27-23(38)10-9-22(34-27)20-3-2-14-33-15-20/h2-11,14-15,30,36,38,41H,16-17H2,1H3,(H,35,40)
InChIKeyPXZQRLSYFWIICR-UHFFFAOYSA-N
XLogP2.41
TPSA136.91 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.56
LogP ≤ 52.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-2-[[2-hydroxy-4-[2-[4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]ethynyl]-5-oxoimidazolidin-4-yl]methyl]-6-methoxy-3H-isoindol-1-one?
The IUPAC name of 7-fluoro-2-[[2-hydroxy-4-[2-[4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]ethynyl]-5-oxoimidazolidin-4-yl]methyl]-6-methoxy-3H-isoindol-1-one (CID 90772911) is 7-fluoro-2-[[2-hydroxy-4-[2-[4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]ethynyl]-5-oxoimidazolidin-4-yl]methyl]-6-methoxy-3H-isoindol-1-one.
What is the SMILES notation for 7-fluoro-2-[[2-hydroxy-4-[2-[4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]ethynyl]-5-oxoimidazolidin-4-yl]methyl]-6-methoxy-3H-isoindol-1-one?
The canonical SMILES for 7-fluoro-2-[[2-hydroxy-4-[2-[4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]ethynyl]-5-oxoimidazolidin-4-yl]methyl]-6-methoxy-3H-isoindol-1-one is COc1ccc2c(c1F)C(=O)N(CC1(C#Cc3ccc(-c4nc(-c5cccnc5)ccc4O)cc3)NC(O)NC1=O)C2.
What is the InChIKey of 7-fluoro-2-[[2-hydroxy-4-[2-[4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]ethynyl]-5-oxoimidazolidin-4-yl]methyl]-6-methoxy-3H-isoindol-1-one?
The InChIKey is PXZQRLSYFWIICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24FN5O5/c1-42-24-11-8-21-16-37(28(39)25(21)26(24)32)17-31(29(40)35-30(41)36-31)13-12-18-4-6-19(7-5-18)27-23(38)10-9-22(34-27)20-3-2-14-33-15-20/h2-11,14-15,30,36,38,41H,16-17H2,1H3,(H,35,40).
What are the key properties of 7-fluoro-2-[[2-hydroxy-4-[2-[4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]ethynyl]-5-oxoimidazolidin-4-yl]methyl]-6-methoxy-3H-isoindol-1-one?
7-fluoro-2-[[2-hydroxy-4-[2-[4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]ethynyl]-5-oxoimidazolidin-4-yl]methyl]-6-methoxy-3H-isoindol-1-one has a molecular weight of 565.56 g/mol, XLogP of 2.41, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-2-[[2-hydroxy-4-[2-[4-(3-hydroxy-6-pyridin-3-yl-2-pyridinyl)phenyl]ethynyl]-5-oxoimidazolidin-4-yl]methyl]-6-methoxy-3H-isoindol-1-one is sourced from PubChem (CID 90772911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).