4-[2-[(4R)-4-[(4,6-difluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzamide

C22H16F2N4O5 — CID 58523373

IUPAC4-[2-[(4R)-4-[(4,6-difluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzamide
SMILESCOc1c(F)cc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(C(N)=O)cc3)NC(=O)NC1=O)C2
InChIInChI=1S/C22H16F2N4O5/c1-33-17-14(23)8-13-9-28(19(30)15(13)16(17)24)10-22(20(31)26-21(32)27-22)7-6-11-2-4-12(5-3-11)18(25)29/h2-5,8H,9-10H2,1H3,(H2,25,29)(H2,26,27,31,32)/t22-/m1/s1
InChIKeySRTSBUBQUINJBK-JOCHJYFZSA-N
MW454.39 g/mol
LogP0.66
Rot. Bonds4

About 4-[2-[(4R)-4-[(4,6-difluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzamide

4-[2-[(4R)-4-[(4,6-difluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzamide (PubChem CID 58523373) has the molecular formula C22H16F2N4O5 and a molecular weight of 454.39 g/mol. Its IUPAC name is 4-[2-[(4R)-4-[(4,6-difluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzamide.

Molecular Properties

Compound Name4-[2-[(4R)-4-[(4,6-difluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzamide
PubChem CID58523373
Molecular FormulaC22H16F2N4O5
Molecular Weight454.39 g/mol
Exact Mass454.11
IUPAC Name4-[2-[(4R)-4-[(4,6-difluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzamide
SMILESCOc1c(F)cc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(C(N)=O)cc3)NC(=O)NC1=O)C2
InChIInChI=1S/C22H16F2N4O5/c1-33-17-14(23)8-13-9-28(19(30)15(13)16(17)24)10-22(20(31)26-21(32)27-22)7-6-11-2-4-12(5-3-11)18(25)29/h2-5,8H,9-10H2,1H3,(H2,25,29)(H2,26,27,31,32)/t22-/m1/s1
InChIKeySRTSBUBQUINJBK-JOCHJYFZSA-N
XLogP0.66
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.39
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4R)-4-[(4,6-difluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzamide?
The IUPAC name of 4-[2-[(4R)-4-[(4,6-difluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzamide (CID 58523373) is 4-[2-[(4R)-4-[(4,6-difluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzamide.
What is the SMILES notation for 4-[2-[(4R)-4-[(4,6-difluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzamide?
The canonical SMILES for 4-[2-[(4R)-4-[(4,6-difluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzamide is COc1c(F)cc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(C(N)=O)cc3)NC(=O)NC1=O)C2.
What is the InChIKey of 4-[2-[(4R)-4-[(4,6-difluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzamide?
The InChIKey is SRTSBUBQUINJBK-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H16F2N4O5/c1-33-17-14(23)8-13-9-28(19(30)15(13)16(17)24)10-22(20(31)26-21(32)27-22)7-6-11-2-4-12(5-3-11)18(25)29/h2-5,8H,9-10H2,1H3,(H2,25,29)(H2,26,27,31,32)/t22-/m1/s1.
What are the key properties of 4-[2-[(4R)-4-[(4,6-difluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzamide?
4-[2-[(4R)-4-[(4,6-difluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzamide has a molecular weight of 454.39 g/mol, XLogP of 0.66, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4R)-4-[(4,6-difluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzamide is sourced from PubChem (CID 58523373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).