ethyl 2-[[3-[(E,3S)-8-(dimethylamino)-3-(dimethylcarbamoyloxy)-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylate

C29H33F2N5O7 — CID 160615067

IUPACethyl 2-[[3-[(E,3S)-8-(dimethylamino)-3-(dimethylcarbamoyloxy)-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylate
SMILESCCOC(=O)n1c(Cn2cccc(CC(=O)[C@H](CC/C=C/C(=O)N(C)C)OC(=O)N(C)C)c2=O)nc2cc(F)c(F)cc21
InChIInChI=1S/C29H33F2N5O7/c1-6-42-29(41)36-22-16-20(31)19(30)15-21(22)32-25(36)17-35-13-9-10-18(27(35)39)14-23(37)24(43-28(40)34(4)5)11-7-8-12-26(38)33(2)3/h8-10,12-13,15-16,24H,6-7,11,14,17H2,1-5H3/b12-8+/t24-/m0/s1
InChIKeyRFZDCUHLMFLGOR-JIWMQAFSSA-N
MW601.61 g/mol
LogP3.13
Rot. Bonds11

About ethyl 2-[[3-[(E,3S)-8-(dimethylamino)-3-(dimethylcarbamoyloxy)-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylate

ethyl 2-[[3-[(E,3S)-8-(dimethylamino)-3-(dimethylcarbamoyloxy)-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylate (PubChem CID 160615067) has the molecular formula C29H33F2N5O7 and a molecular weight of 601.61 g/mol. Its IUPAC name is ethyl 2-[[3-[(E,3S)-8-(dimethylamino)-3-(dimethylcarbamoyloxy)-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[3-[(E,3S)-8-(dimethylamino)-3-(dimethylcarbamoyloxy)-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylate
PubChem CID160615067
Molecular FormulaC29H33F2N5O7
Molecular Weight601.61 g/mol
Exact Mass601.23
IUPAC Nameethyl 2-[[3-[(E,3S)-8-(dimethylamino)-3-(dimethylcarbamoyloxy)-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylate
SMILESCCOC(=O)n1c(Cn2cccc(CC(=O)[C@H](CC/C=C/C(=O)N(C)C)OC(=O)N(C)C)c2=O)nc2cc(F)c(F)cc21
InChIInChI=1S/C29H33F2N5O7/c1-6-42-29(41)36-22-16-20(31)19(30)15-21(22)32-25(36)17-35-13-9-10-18(27(35)39)14-23(37)24(43-28(40)34(4)5)11-7-8-12-26(38)33(2)3/h8-10,12-13,15-16,24H,6-7,11,14,17H2,1-5H3/b12-8+/t24-/m0/s1
InChIKeyRFZDCUHLMFLGOR-JIWMQAFSSA-N
XLogP3.13
TPSA133.04 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.61
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 2-[[3-[(E,3S)-8-(dimethylamino)-3-(dimethylcarbamoyloxy)-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-[(E,3S)-8-(dimethylamino)-3-(dimethylcarbamoyloxy)-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylate?
The IUPAC name of ethyl 2-[[3-[(E,3S)-8-(dimethylamino)-3-(dimethylcarbamoyloxy)-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylate (CID 160615067) is ethyl 2-[[3-[(E,3S)-8-(dimethylamino)-3-(dimethylcarbamoyloxy)-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylate.
What is the SMILES notation for ethyl 2-[[3-[(E,3S)-8-(dimethylamino)-3-(dimethylcarbamoyloxy)-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylate?
The canonical SMILES for ethyl 2-[[3-[(E,3S)-8-(dimethylamino)-3-(dimethylcarbamoyloxy)-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylate is CCOC(=O)n1c(Cn2cccc(CC(=O)[C@H](CC/C=C/C(=O)N(C)C)OC(=O)N(C)C)c2=O)nc2cc(F)c(F)cc21.
What is the InChIKey of ethyl 2-[[3-[(E,3S)-8-(dimethylamino)-3-(dimethylcarbamoyloxy)-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylate?
The InChIKey is RFZDCUHLMFLGOR-JIWMQAFSSA-N. The full InChI is InChI=1S/C29H33F2N5O7/c1-6-42-29(41)36-22-16-20(31)19(30)15-21(22)32-25(36)17-35-13-9-10-18(27(35)39)14-23(37)24(43-28(40)34(4)5)11-7-8-12-26(38)33(2)3/h8-10,12-13,15-16,24H,6-7,11,14,17H2,1-5H3/b12-8+/t24-/m0/s1.
What are the key properties of ethyl 2-[[3-[(E,3S)-8-(dimethylamino)-3-(dimethylcarbamoyloxy)-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylate?
ethyl 2-[[3-[(E,3S)-8-(dimethylamino)-3-(dimethylcarbamoyloxy)-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylate has a molecular weight of 601.61 g/mol, XLogP of 3.13, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-[(E,3S)-8-(dimethylamino)-3-(dimethylcarbamoyloxy)-2,8-dioxooct-6-enyl]-2-oxo-1-pyridinyl]methyl]-5,6-difluorobenzimidazole-1-carboxylate is sourced from PubChem (CID 160615067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).