(2R)-4-[7-fluoro-6-[4-(2-hydroxyethyl)phenyl]-3-oxo-1H-isoindol-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide

C27H33FN2O7S — CID 129217546

IUPAC(2R)-4-[7-fluoro-6-[4-(2-hydroxyethyl)phenyl]-3-oxo-1H-isoindol-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
SMILESC[C@@](CCN1Cc2c(ccc(-c3ccc(CCO)cc3)c2F)C1=O)(C(=O)NOC1CCCCO1)S(C)(=O)=O
InChIInChI=1S/C27H33FN2O7S/c1-27(38(2,34)35,26(33)29-37-23-5-3-4-16-36-23)13-14-30-17-22-21(25(30)32)11-10-20(24(22)28)19-8-6-18(7-9-19)12-15-31/h6-11,23,31H,3-5,12-17H2,1-2H3,(H,29,33)/t23?,27-/m1/s1
InChIKeyCXCGNMFPIDNVRA-IQHZPMLTSA-N
MW548.63 g/mol
LogP2.75
Rot. Bonds10

About (2R)-4-[7-fluoro-6-[4-(2-hydroxyethyl)phenyl]-3-oxo-1H-isoindol-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide

(2R)-4-[7-fluoro-6-[4-(2-hydroxyethyl)phenyl]-3-oxo-1H-isoindol-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide (PubChem CID 129217546) has the molecular formula C27H33FN2O7S and a molecular weight of 548.63 g/mol. Its IUPAC name is (2R)-4-[7-fluoro-6-[4-(2-hydroxyethyl)phenyl]-3-oxo-1H-isoindol-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide.

Molecular Properties

Compound Name(2R)-4-[7-fluoro-6-[4-(2-hydroxyethyl)phenyl]-3-oxo-1H-isoindol-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
PubChem CID129217546
Molecular FormulaC27H33FN2O7S
Molecular Weight548.63 g/mol
Exact Mass548.20
IUPAC Name(2R)-4-[7-fluoro-6-[4-(2-hydroxyethyl)phenyl]-3-oxo-1H-isoindol-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
SMILESC[C@@](CCN1Cc2c(ccc(-c3ccc(CCO)cc3)c2F)C1=O)(C(=O)NOC1CCCCO1)S(C)(=O)=O
InChIInChI=1S/C27H33FN2O7S/c1-27(38(2,34)35,26(33)29-37-23-5-3-4-16-36-23)13-14-30-17-22-21(25(30)32)11-10-20(24(22)28)19-8-6-18(7-9-19)12-15-31/h6-11,23,31H,3-5,12-17H2,1-2H3,(H,29,33)/t23?,27-/m1/s1
InChIKeyCXCGNMFPIDNVRA-IQHZPMLTSA-N
XLogP2.75
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.63
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2R)-4-[7-fluoro-6-[4-(2-hydroxyethyl)phenyl]-3-oxo-1H-isoindol-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide with MolForge

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Related Compounds

(2R)-4-[6-fluoro-7-[2-fluoro-4-(2-hydroxyethyl)phenyl]-4-oxoquinazolin-3-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
CID 129217742
(2R)-4-[4-(2,3-difluoro-4-methoxyphenyl)-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
CID 86671946
4-[6-[2-fluoro-4-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
CID 137359843
(2R)-4-[4-[2-fluoro-3-methyl-4-(oxan-2-yloxy)phenyl]-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
CID 86671926
(2R)-4-(3,5-difluoro-2-oxo-4-phenyl-1-pyridinyl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
CID 88880218
(2R)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)-4-[2-oxo-4-(2-phenylethyl)-1-pyridinyl]butanamide
CID 86671911
4-[7-fluoro-6-(2-fluorophenyl)-3-oxo-1H-isoindol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 129217702
(2R)-4-(4-cyclohexylpyrazol-1-yl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
CID 86710230
2-methyl-4-(2-methyl-4-phenylphenyl)-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
CID 86668756
(2R)-4-[4-[2-fluoro-4-[[4-(oxan-2-yloxy)cyclohexyl]methoxy]phenyl]-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
CID 86671923
4-(4-bromo-2-fluorophenyl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide;4-(2-fluoro-4-phenylphenyl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
CID 158962085
N-benzyl-4-[1-[3-methyl-3-methylsulfonyl-4-(oxan-2-yloxyamino)-4-oxobutyl]-2-oxo-4-pyridinyl]benzamide
CID 175833618

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[7-fluoro-6-[4-(2-hydroxyethyl)phenyl]-3-oxo-1H-isoindol-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide?
The IUPAC name of (2R)-4-[7-fluoro-6-[4-(2-hydroxyethyl)phenyl]-3-oxo-1H-isoindol-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide (CID 129217546) is (2R)-4-[7-fluoro-6-[4-(2-hydroxyethyl)phenyl]-3-oxo-1H-isoindol-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide.
What is the SMILES notation for (2R)-4-[7-fluoro-6-[4-(2-hydroxyethyl)phenyl]-3-oxo-1H-isoindol-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide?
The canonical SMILES for (2R)-4-[7-fluoro-6-[4-(2-hydroxyethyl)phenyl]-3-oxo-1H-isoindol-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide is C[C@@](CCN1Cc2c(ccc(-c3ccc(CCO)cc3)c2F)C1=O)(C(=O)NOC1CCCCO1)S(C)(=O)=O.
What is the InChIKey of (2R)-4-[7-fluoro-6-[4-(2-hydroxyethyl)phenyl]-3-oxo-1H-isoindol-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide?
The InChIKey is CXCGNMFPIDNVRA-IQHZPMLTSA-N. The full InChI is InChI=1S/C27H33FN2O7S/c1-27(38(2,34)35,26(33)29-37-23-5-3-4-16-36-23)13-14-30-17-22-21(25(30)32)11-10-20(24(22)28)19-8-6-18(7-9-19)12-15-31/h6-11,23,31H,3-5,12-17H2,1-2H3,(H,29,33)/t23?,27-/m1/s1.
What are the key properties of (2R)-4-[7-fluoro-6-[4-(2-hydroxyethyl)phenyl]-3-oxo-1H-isoindol-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide?
(2R)-4-[7-fluoro-6-[4-(2-hydroxyethyl)phenyl]-3-oxo-1H-isoindol-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide has a molecular weight of 548.63 g/mol, XLogP of 2.75, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[7-fluoro-6-[4-(2-hydroxyethyl)phenyl]-3-oxo-1H-isoindol-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide is sourced from PubChem (CID 129217546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).