4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-[7-[2-fluoroethyl(methyl)amino]-3-[2-fluoroethyl(methyl)azaniumylidene]-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate

C33H33F2N3O6Si — CID 169494304

IUPAC4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-[7-[2-fluoroethyl(methyl)amino]-3-[2-fluoroethyl(methyl)azaniumylidene]-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate
SMILESCN(CCF)c1ccc2c(c1)[Si](C)(C)C1=C/C(=[N+](\C)CCF)C=CC1=C2c1cc(C(=O)ON2C(=O)CCC2=O)ccc1C(=O)[O-]
InChIInChI=1S/C33H33F2N3O6Si/c1-36(15-13-34)21-6-9-24-27(18-21)45(3,4)28-19-22(37(2)16-14-35)7-10-25(28)31(24)26-17-20(5-8-23(26)32(41)42)33(43)44-38-29(39)11-12-30(38)40/h5-10,17-19H,11-16H2,1-4H3
InChIKeyLEIQFAXSNNHBNV-UHFFFAOYSA-N
MW633.72 g/mol
LogP2.50
Rot. Bonds9

About 4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-[7-[2-fluoroethyl(methyl)amino]-3-[2-fluoroethyl(methyl)azaniumylidene]-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate

4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-[7-[2-fluoroethyl(methyl)amino]-3-[2-fluoroethyl(methyl)azaniumylidene]-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate (PubChem CID 169494304) has the molecular formula C33H33F2N3O6Si and a molecular weight of 633.72 g/mol. Its IUPAC name is 4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-[7-[2-fluoroethyl(methyl)amino]-3-[2-fluoroethyl(methyl)azaniumylidene]-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate.

Molecular Properties

Compound Name4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-[7-[2-fluoroethyl(methyl)amino]-3-[2-fluoroethyl(methyl)azaniumylidene]-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate
PubChem CID169494304
Molecular FormulaC33H33F2N3O6Si
Molecular Weight633.72 g/mol
Exact Mass633.21
IUPAC Name4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-[7-[2-fluoroethyl(methyl)amino]-3-[2-fluoroethyl(methyl)azaniumylidene]-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate
SMILESCN(CCF)c1ccc2c(c1)[Si](C)(C)C1=C/C(=[N+](\C)CCF)C=CC1=C2c1cc(C(=O)ON2C(=O)CCC2=O)ccc1C(=O)[O-]
InChIInChI=1S/C33H33F2N3O6Si/c1-36(15-13-34)21-6-9-24-27(18-21)45(3,4)28-19-22(37(2)16-14-35)7-10-25(28)31(24)26-17-20(5-8-23(26)32(41)42)33(43)44-38-29(39)11-12-30(38)40/h5-10,17-19H,11-16H2,1-4H3
InChIKeyLEIQFAXSNNHBNV-UHFFFAOYSA-N
XLogP2.50
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.72
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-[7-[2-fluoroethyl(methyl)amino]-3-[2-fluoroethyl(methyl)azaniumylidene]-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate?
The IUPAC name of 4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-[7-[2-fluoroethyl(methyl)amino]-3-[2-fluoroethyl(methyl)azaniumylidene]-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate (CID 169494304) is 4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-[7-[2-fluoroethyl(methyl)amino]-3-[2-fluoroethyl(methyl)azaniumylidene]-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate.
What is the SMILES notation for 4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-[7-[2-fluoroethyl(methyl)amino]-3-[2-fluoroethyl(methyl)azaniumylidene]-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate?
The canonical SMILES for 4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-[7-[2-fluoroethyl(methyl)amino]-3-[2-fluoroethyl(methyl)azaniumylidene]-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate is CN(CCF)c1ccc2c(c1)[Si](C)(C)C1=C/C(=[N+](\C)CCF)C=CC1=C2c1cc(C(=O)ON2C(=O)CCC2=O)ccc1C(=O)[O-].
What is the InChIKey of 4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-[7-[2-fluoroethyl(methyl)amino]-3-[2-fluoroethyl(methyl)azaniumylidene]-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate?
The InChIKey is LEIQFAXSNNHBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F2N3O6Si/c1-36(15-13-34)21-6-9-24-27(18-21)45(3,4)28-19-22(37(2)16-14-35)7-10-25(28)31(24)26-17-20(5-8-23(26)32(41)42)33(43)44-38-29(39)11-12-30(38)40/h5-10,17-19H,11-16H2,1-4H3.
What are the key properties of 4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-[7-[2-fluoroethyl(methyl)amino]-3-[2-fluoroethyl(methyl)azaniumylidene]-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate?
4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-[7-[2-fluoroethyl(methyl)amino]-3-[2-fluoroethyl(methyl)azaniumylidene]-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate has a molecular weight of 633.72 g/mol, XLogP of 2.50, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-[7-[2-fluoroethyl(methyl)amino]-3-[2-fluoroethyl(methyl)azaniumylidene]-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate is sourced from PubChem (CID 169494304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).