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

C31H35FN6O7 — CID 46190515

IUPAC[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-4-[5-(4-methylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate
SMILESCOc1ccc2c(c1F)C(=O)N(C[C@@]1(c3cc4nc(N5CCN(C)CC5)ccc4o3)NC(=O)N(COC(=O)C(C)(C)C)C1=O)C2
InChIInChI=1S/C31H35FN6O7/c1-30(2,3)28(41)44-17-38-27(40)31(34-29(38)42,16-37-15-18-6-7-21(43-5)25(32)24(18)26(37)39)22-14-19-20(45-22)8-9-23(33-19)36-12-10-35(4)11-13-36/h6-9,14H,10-13,15-17H2,1-5H3,(H,34,42)/t31-/m0/s1
InChIKeyGJQZHAXJIUGDCY-HKBQPEDESA-N
MW622.65 g/mol
LogP2.68
Rot. Bonds7

About [(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-4-[5-(4-methylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate

[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-4-[5-(4-methylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate (PubChem CID 46190515) has the molecular formula C31H35FN6O7 and a molecular weight of 622.65 g/mol. Its IUPAC name is [(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-4-[5-(4-methylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-4-[5-(4-methylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate
PubChem CID46190515
Molecular FormulaC31H35FN6O7
Molecular Weight622.65 g/mol
Exact Mass622.26
IUPAC Name[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-4-[5-(4-methylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate
SMILESCOc1ccc2c(c1F)C(=O)N(C[C@@]1(c3cc4nc(N5CCN(C)CC5)ccc4o3)NC(=O)N(COC(=O)C(C)(C)C)C1=O)C2
InChIInChI=1S/C31H35FN6O7/c1-30(2,3)28(41)44-17-38-27(40)31(34-29(38)42,16-37-15-18-6-7-21(43-5)25(32)24(18)26(37)39)22-14-19-20(45-22)8-9-23(33-19)36-12-10-35(4)11-13-36/h6-9,14H,10-13,15-17H2,1-5H3,(H,34,42)/t31-/m0/s1
InChIKeyGJQZHAXJIUGDCY-HKBQPEDESA-N
XLogP2.68
TPSA137.76 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.65
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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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]-4-[5-(4-methylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-4-[5-(4-methylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate (CID 46190515) is [(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-4-[5-(4-methylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]-2,5-dioxoimidazolidin-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]-4-[5-(4-methylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-4-[5-(4-methylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate is COc1ccc2c(c1F)C(=O)N(C[C@@]1(c3cc4nc(N5CCN(C)CC5)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]-4-[5-(4-methylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is GJQZHAXJIUGDCY-HKBQPEDESA-N. The full InChI is InChI=1S/C31H35FN6O7/c1-30(2,3)28(41)44-17-38-27(40)31(34-29(38)42,16-37-15-18-6-7-21(43-5)25(32)24(18)26(37)39)22-14-19-20(45-22)8-9-23(33-19)36-12-10-35(4)11-13-36/h6-9,14H,10-13,15-17H2,1-5H3,(H,34,42)/t31-/m0/s1.
What are the key properties of [(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-4-[5-(4-methylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate?
[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-4-[5-(4-methylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 622.65 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 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]-4-[5-(4-methylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 46190515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).