[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxo-4-[5-(3-oxopiperazin-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidin-1-yl]methyl 2,2-dimethylpropanoate

C30H31FN6O8 — CID 46190377

IUPAC[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxo-4-[5-(3-oxopiperazin-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidin-1-yl]methyl 2,2-dimethylpropanoate
SMILESCOc1ccc2c(c1F)C(=O)N(C[C@@]1(c3cc4nc(N5CCNC(=O)C5)ccc4o3)NC(=O)N(COC(=O)C(C)(C)C)C1=O)C2
InChIInChI=1S/C30H31FN6O8/c1-29(2,3)27(41)44-15-37-26(40)30(34-28(37)42,14-36-12-16-5-6-19(43-4)24(31)23(16)25(36)39)20-11-17-18(45-20)7-8-21(33-17)35-10-9-32-22(38)13-35/h5-8,11H,9-10,12-15H2,1-4H3,(H,32,38)(H,34,42)/t30-/m0/s1
InChIKeyTUYWWKQNWDLJAE-PMERELPUSA-N
MW622.61 g/mol
LogP1.86
Rot. Bonds7

About [(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxo-4-[5-(3-oxopiperazin-1-yl)furo[3,2-b]pyridin-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-[5-(3-oxopiperazin-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidin-1-yl]methyl 2,2-dimethylpropanoate (PubChem CID 46190377) has the molecular formula C30H31FN6O8 and a molecular weight of 622.61 g/mol. Its IUPAC name is [(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxo-4-[5-(3-oxopiperazin-1-yl)furo[3,2-b]pyridin-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-[5-(3-oxopiperazin-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidin-1-yl]methyl 2,2-dimethylpropanoate
PubChem CID46190377
Molecular FormulaC30H31FN6O8
Molecular Weight622.61 g/mol
Exact Mass622.22
IUPAC Name[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxo-4-[5-(3-oxopiperazin-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidin-1-yl]methyl 2,2-dimethylpropanoate
SMILESCOc1ccc2c(c1F)C(=O)N(C[C@@]1(c3cc4nc(N5CCNC(=O)C5)ccc4o3)NC(=O)N(COC(=O)C(C)(C)C)C1=O)C2
InChIInChI=1S/C30H31FN6O8/c1-29(2,3)27(41)44-15-37-26(40)30(34-28(37)42,14-36-12-16-5-6-19(43-4)24(31)23(16)25(36)39)20-11-17-18(45-20)7-8-21(33-17)35-10-9-32-22(38)13-35/h5-8,11H,9-10,12-15H2,1-4H3,(H,32,38)(H,34,42)/t30-/m0/s1
InChIKeyTUYWWKQNWDLJAE-PMERELPUSA-N
XLogP1.86
TPSA163.62 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.61
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-[5-(3-oxopiperazin-1-yl)furo[3,2-b]pyridin-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-[5-(3-oxopiperazin-1-yl)furo[3,2-b]pyridin-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-[5-(3-oxopiperazin-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidin-1-yl]methyl 2,2-dimethylpropanoate (CID 46190377) is [(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxo-4-[5-(3-oxopiperazin-1-yl)furo[3,2-b]pyridin-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-[5-(3-oxopiperazin-1-yl)furo[3,2-b]pyridin-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-[5-(3-oxopiperazin-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidin-1-yl]methyl 2,2-dimethylpropanoate is COc1ccc2c(c1F)C(=O)N(C[C@@]1(c3cc4nc(N5CCNC(=O)C5)ccc4o3)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-[5-(3-oxopiperazin-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidin-1-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is TUYWWKQNWDLJAE-PMERELPUSA-N. The full InChI is InChI=1S/C30H31FN6O8/c1-29(2,3)27(41)44-15-37-26(40)30(34-28(37)42,14-36-12-16-5-6-19(43-4)24(31)23(16)25(36)39)20-11-17-18(45-20)7-8-21(33-17)35-10-9-32-22(38)13-35/h5-8,11H,9-10,12-15H2,1-4H3,(H,32,38)(H,34,42)/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-[5-(3-oxopiperazin-1-yl)furo[3,2-b]pyridin-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-[5-(3-oxopiperazin-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidin-1-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 622.61 g/mol, XLogP of 1.86, 7 rotatable bonds, 2 hydrogen bond donors, and 10 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-[5-(3-oxopiperazin-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidin-1-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 46190377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).