[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxo-4-(8-oxo-6,7-dihydro-5H-furo[3,2-g]isoquinolin-2-yl)imidazolidin-1-yl]methyl 2,2-dimethylpropanoate

C30H29FN4O8 — CID 46189907

IUPAC[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxo-4-(8-oxo-6,7-dihydro-5H-furo[3,2-g]isoquinolin-2-yl)imidazolidin-1-yl]methyl 2,2-dimethylpropanoate
SMILESCOc1ccc2c(c1F)C(=O)N(C[C@@]1(c3cc4cc5c(cc4o3)C(=O)NCC5)NC(=O)N(COC(=O)C(C)(C)C)C1=O)C2
InChIInChI=1S/C30H29FN4O8/c1-29(2,3)27(39)42-14-35-26(38)30(33-28(35)40,13-34-12-16-5-6-19(41-4)23(31)22(16)25(34)37)21-10-17-9-15-7-8-32-24(36)18(15)11-20(17)43-21/h5-6,9-11H,7-8,12-14H2,1-4H3,(H,32,36)(H,33,40)/t30-/m0/s1
InChIKeyNELCPJPBMMTLBY-PMERELPUSA-N
MW592.58 g/mol
LogP2.82
Rot. Bonds6

About [(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxo-4-(8-oxo-6,7-dihydro-5H-furo[3,2-g]isoquinolin-2-yl)imidazolidin-1-yl]methyl 2,2-dimethylpropanoate

[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxo-4-(8-oxo-6,7-dihydro-5H-furo[3,2-g]isoquinolin-2-yl)imidazolidin-1-yl]methyl 2,2-dimethylpropanoate (PubChem CID 46189907) has the molecular formula C30H29FN4O8 and a molecular weight of 592.58 g/mol. Its IUPAC name is [(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxo-4-(8-oxo-6,7-dihydro-5H-furo[3,2-g]isoquinolin-2-yl)imidazolidin-1-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxo-4-(8-oxo-6,7-dihydro-5H-furo[3,2-g]isoquinolin-2-yl)imidazolidin-1-yl]methyl 2,2-dimethylpropanoate
PubChem CID46189907
Molecular FormulaC30H29FN4O8
Molecular Weight592.58 g/mol
Exact Mass592.20
IUPAC Name[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxo-4-(8-oxo-6,7-dihydro-5H-furo[3,2-g]isoquinolin-2-yl)imidazolidin-1-yl]methyl 2,2-dimethylpropanoate
SMILESCOc1ccc2c(c1F)C(=O)N(C[C@@]1(c3cc4cc5c(cc4o3)C(=O)NCC5)NC(=O)N(COC(=O)C(C)(C)C)C1=O)C2
InChIInChI=1S/C30H29FN4O8/c1-29(2,3)27(39)42-14-35-26(38)30(33-28(35)40,13-34-12-16-5-6-19(41-4)23(31)22(16)25(34)37)21-10-17-9-15-7-8-32-24(36)18(15)11-20(17)43-21/h5-6,9-11H,7-8,12-14H2,1-4H3,(H,32,36)(H,33,40)/t30-/m0/s1
InChIKeyNELCPJPBMMTLBY-PMERELPUSA-N
XLogP2.82
TPSA147.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.58
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxo-4-(8-oxo-6,7-dihydro-5H-furo[3,2-g]isoquinolin-2-yl)imidazolidin-1-yl]methyl 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxo-4-(8-oxo-6,7-dihydro-5H-furo[3,2-g]isoquinolin-2-yl)imidazolidin-1-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxo-4-(8-oxo-6,7-dihydro-5H-furo[3,2-g]isoquinolin-2-yl)imidazolidin-1-yl]methyl 2,2-dimethylpropanoate (CID 46189907) is [(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxo-4-(8-oxo-6,7-dihydro-5H-furo[3,2-g]isoquinolin-2-yl)imidazolidin-1-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxo-4-(8-oxo-6,7-dihydro-5H-furo[3,2-g]isoquinolin-2-yl)imidazolidin-1-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxo-4-(8-oxo-6,7-dihydro-5H-furo[3,2-g]isoquinolin-2-yl)imidazolidin-1-yl]methyl 2,2-dimethylpropanoate is COc1ccc2c(c1F)C(=O)N(C[C@@]1(c3cc4cc5c(cc4o3)C(=O)NCC5)NC(=O)N(COC(=O)C(C)(C)C)C1=O)C2.
What is the InChIKey of [(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxo-4-(8-oxo-6,7-dihydro-5H-furo[3,2-g]isoquinolin-2-yl)imidazolidin-1-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is NELCPJPBMMTLBY-PMERELPUSA-N. The full InChI is InChI=1S/C30H29FN4O8/c1-29(2,3)27(39)42-14-35-26(38)30(33-28(35)40,13-34-12-16-5-6-19(41-4)23(31)22(16)25(34)37)21-10-17-9-15-7-8-32-24(36)18(15)11-20(17)43-21/h5-6,9-11H,7-8,12-14H2,1-4H3,(H,32,36)(H,33,40)/t30-/m0/s1.
What are the key properties of [(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxo-4-(8-oxo-6,7-dihydro-5H-furo[3,2-g]isoquinolin-2-yl)imidazolidin-1-yl]methyl 2,2-dimethylpropanoate?
[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxo-4-(8-oxo-6,7-dihydro-5H-furo[3,2-g]isoquinolin-2-yl)imidazolidin-1-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 592.58 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxo-4-(8-oxo-6,7-dihydro-5H-furo[3,2-g]isoquinolin-2-yl)imidazolidin-1-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 46189907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).