2-[5-fluoro-2-(methoxymethoxy)phenyl]-2-[3-oxo-5-(4-piperazin-1-ylphenyl)-1H-isoindol-2-yl]acetamide

C28H29FN4O4 — CID 166950801

IUPAC2-[5-fluoro-2-(methoxymethoxy)phenyl]-2-[3-oxo-5-(4-piperazin-1-ylphenyl)-1H-isoindol-2-yl]acetamide
SMILESCOCOc1ccc(F)cc1C(C(N)=O)N1Cc2ccc(-c3ccc(N4CCNCC4)cc3)cc2C1=O
InChIInChI=1S/C28H29FN4O4/c1-36-17-37-25-9-6-21(29)15-24(25)26(27(30)34)33-16-20-3-2-19(14-23(20)28(33)35)18-4-7-22(8-5-18)32-12-10-31-11-13-32/h2-9,14-15,26,31H,10-13,16-17H2,1H3,(H2,30,34)
InChIKeyKORZFXQEHBZQKQ-UHFFFAOYSA-N
MW504.56 g/mol
LogP3.07
Rot. Bonds8

About 2-[5-fluoro-2-(methoxymethoxy)phenyl]-2-[3-oxo-5-(4-piperazin-1-ylphenyl)-1H-isoindol-2-yl]acetamide

2-[5-fluoro-2-(methoxymethoxy)phenyl]-2-[3-oxo-5-(4-piperazin-1-ylphenyl)-1H-isoindol-2-yl]acetamide (PubChem CID 166950801) has the molecular formula C28H29FN4O4 and a molecular weight of 504.56 g/mol. Its IUPAC name is 2-[5-fluoro-2-(methoxymethoxy)phenyl]-2-[3-oxo-5-(4-piperazin-1-ylphenyl)-1H-isoindol-2-yl]acetamide.

Molecular Properties

Compound Name2-[5-fluoro-2-(methoxymethoxy)phenyl]-2-[3-oxo-5-(4-piperazin-1-ylphenyl)-1H-isoindol-2-yl]acetamide
PubChem CID166950801
Molecular FormulaC28H29FN4O4
Molecular Weight504.56 g/mol
Exact Mass504.22
IUPAC Name2-[5-fluoro-2-(methoxymethoxy)phenyl]-2-[3-oxo-5-(4-piperazin-1-ylphenyl)-1H-isoindol-2-yl]acetamide
SMILESCOCOc1ccc(F)cc1C(C(N)=O)N1Cc2ccc(-c3ccc(N4CCNCC4)cc3)cc2C1=O
InChIInChI=1S/C28H29FN4O4/c1-36-17-37-25-9-6-21(29)15-24(25)26(27(30)34)33-16-20-3-2-19(14-23(20)28(33)35)18-4-7-22(8-5-18)32-12-10-31-11-13-32/h2-9,14-15,26,31H,10-13,16-17H2,1H3,(H2,30,34)
InChIKeyKORZFXQEHBZQKQ-UHFFFAOYSA-N
XLogP3.07
TPSA97.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.56
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[4-[2-[1-[5-fluoro-2-(methoxymethoxy)phenyl]-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]phenyl] piperazine-1-carboxylate
CID 175154604
(2R)-2-(5-bromo-3-oxo-1H-isoindol-2-yl)-2-[5-fluoro-2-(methoxymethoxy)phenyl]acetic acid
CID 135351649
4-[2-[1-[5-fluoro-2-(methoxymethoxy)phenyl]-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3-oxo-1H-isoindol-5-yl]benzoic acid
CID 139511922
2-(5-fluoro-2-hydroxyphenyl)-2-[3-oxo-5-(4-piperazin-1-ylphenyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide;methane
CID 172872995
4-[4-[2-[1H-benzimidazol-2-yl-(5-fluoro-2-methoxyphenyl)methyl]-3-oxo-1H-isoindol-5-yl]phenyl]piperazine-1-carboxylic acid
CID 146380981
6-bromo-2-[1-(2-ethoxy-5-fluorophenyl)-2-oxopropyl]-3H-isoindol-1-one
CID 167693040
2-(2-bromo-4-oxo-6H-thieno[2,3-c]pyrrol-5-yl)-2-[5-fluoro-2-(methoxymethoxy)phenyl]acetic acid
CID 166885530
2-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-6-[4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]-3H-isoindol-1-one
CID 146380978
2-(5-fluoro-2-methoxyphenyl)-2-[3-oxo-5-[2-[4-(piperazin-1-ylmethyl)phenyl]ethynyl]-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 137352414
6-[2-(6-amino-3-pyridinyl)ethynyl]-2-[1H-benzimidazol-2-yl-[5-fluoro-2-(methoxymethoxy)phenyl]methyl]-3H-isoindol-1-one
CID 164883965
2-[(R)-(5-fluoro-2-methoxyphenyl)-(1H-indol-2-yl)methyl]-6-(4-methylpiperazin-1-yl)-3H-isoindol-1-one
CID 146381045
5-benzyl-3-fluoro-8-(4-piperazin-1-ylphenyl)-11H-benzo[b][1,4]benzodiazepin-6-one
CID 155338585

Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-2-(methoxymethoxy)phenyl]-2-[3-oxo-5-(4-piperazin-1-ylphenyl)-1H-isoindol-2-yl]acetamide?
The IUPAC name of 2-[5-fluoro-2-(methoxymethoxy)phenyl]-2-[3-oxo-5-(4-piperazin-1-ylphenyl)-1H-isoindol-2-yl]acetamide (CID 166950801) is 2-[5-fluoro-2-(methoxymethoxy)phenyl]-2-[3-oxo-5-(4-piperazin-1-ylphenyl)-1H-isoindol-2-yl]acetamide.
What is the SMILES notation for 2-[5-fluoro-2-(methoxymethoxy)phenyl]-2-[3-oxo-5-(4-piperazin-1-ylphenyl)-1H-isoindol-2-yl]acetamide?
The canonical SMILES for 2-[5-fluoro-2-(methoxymethoxy)phenyl]-2-[3-oxo-5-(4-piperazin-1-ylphenyl)-1H-isoindol-2-yl]acetamide is COCOc1ccc(F)cc1C(C(N)=O)N1Cc2ccc(-c3ccc(N4CCNCC4)cc3)cc2C1=O.
What is the InChIKey of 2-[5-fluoro-2-(methoxymethoxy)phenyl]-2-[3-oxo-5-(4-piperazin-1-ylphenyl)-1H-isoindol-2-yl]acetamide?
The InChIKey is KORZFXQEHBZQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN4O4/c1-36-17-37-25-9-6-21(29)15-24(25)26(27(30)34)33-16-20-3-2-19(14-23(20)28(33)35)18-4-7-22(8-5-18)32-12-10-31-11-13-32/h2-9,14-15,26,31H,10-13,16-17H2,1H3,(H2,30,34).
What are the key properties of 2-[5-fluoro-2-(methoxymethoxy)phenyl]-2-[3-oxo-5-(4-piperazin-1-ylphenyl)-1H-isoindol-2-yl]acetamide?
2-[5-fluoro-2-(methoxymethoxy)phenyl]-2-[3-oxo-5-(4-piperazin-1-ylphenyl)-1H-isoindol-2-yl]acetamide has a molecular weight of 504.56 g/mol, XLogP of 3.07, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2-(methoxymethoxy)phenyl]-2-[3-oxo-5-(4-piperazin-1-ylphenyl)-1H-isoindol-2-yl]acetamide is sourced from PubChem (CID 166950801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).