ethyl 2-bromo-5-(3-chloro-9-cyano-4-fluoro-5,6-dihydrophenanthridin-6-yl)-1-propan-2-ylimidazole-4-carboxylate

C23H19BrClFN4O2 — CID 123657939

IUPACethyl 2-bromo-5-(3-chloro-9-cyano-4-fluoro-5,6-dihydrophenanthridin-6-yl)-1-propan-2-ylimidazole-4-carboxylate
SMILESCCOC(=O)c1nc(Br)n(C(C)C)c1C1Nc2c(ccc(Cl)c2F)-c2cc(C#N)ccc21
InChIInChI=1S/C23H19BrClFN4O2/c1-4-32-22(31)20-21(30(11(2)3)23(24)29-20)19-14-6-5-12(10-27)9-15(14)13-7-8-16(25)17(26)18(13)28-19/h5-9,11,19,28H,4H2,1-3H3
InChIKeyXTHGWCIILDOEDX-UHFFFAOYSA-N
MW517.79 g/mol
LogP6.25
Rot. Bonds4

About ethyl 2-bromo-5-(3-chloro-9-cyano-4-fluoro-5,6-dihydrophenanthridin-6-yl)-1-propan-2-ylimidazole-4-carboxylate

ethyl 2-bromo-5-(3-chloro-9-cyano-4-fluoro-5,6-dihydrophenanthridin-6-yl)-1-propan-2-ylimidazole-4-carboxylate (PubChem CID 123657939) has the molecular formula C23H19BrClFN4O2 and a molecular weight of 517.79 g/mol. Its IUPAC name is ethyl 2-bromo-5-(3-chloro-9-cyano-4-fluoro-5,6-dihydrophenanthridin-6-yl)-1-propan-2-ylimidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-bromo-5-(3-chloro-9-cyano-4-fluoro-5,6-dihydrophenanthridin-6-yl)-1-propan-2-ylimidazole-4-carboxylate
PubChem CID123657939
Molecular FormulaC23H19BrClFN4O2
Molecular Weight517.79 g/mol
Exact Mass516.04
IUPAC Nameethyl 2-bromo-5-(3-chloro-9-cyano-4-fluoro-5,6-dihydrophenanthridin-6-yl)-1-propan-2-ylimidazole-4-carboxylate
SMILESCCOC(=O)c1nc(Br)n(C(C)C)c1C1Nc2c(ccc(Cl)c2F)-c2cc(C#N)ccc21
InChIInChI=1S/C23H19BrClFN4O2/c1-4-32-22(31)20-21(30(11(2)3)23(24)29-20)19-14-6-5-12(10-27)9-15(14)13-7-8-16(25)17(26)18(13)28-19/h5-9,11,19,28H,4H2,1-3H3
InChIKeyXTHGWCIILDOEDX-UHFFFAOYSA-N
XLogP6.25
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.79
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-bromo-5-(3-chloro-9-cyano-4-fluoro-5,6-dihydrophenanthridin-6-yl)-1-propan-2-ylimidazole-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-bromo-5-[(3-chloro-4-fluoroanilino)-(3-fluoro-4-methylphenyl)methyl]-1-propan-2-ylimidazole-4-carboxylate
CID 138657312
ethyl 6-[(2-chloro-4-cyanophenoxy)methyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 24578184
ethyl 4-chloro-3-cyano-6-(difluoromethyl)pyridine-2-carboxylate
CID 134685877
ethyl 2-(2-chloro-4-cyanophenoxy)-2-fluoroacetate
CID 79356473
[(2-bromo-5-ethoxycarbonyl-3-propan-2-ylimidazol-4-yl)-(4-chlorophenyl)methyl]imino-iminoazanium
CID 149172010
2-[2-(5-bromo-2-cyclohexyl-4-ethoxycarbonylimidazol-1-yl)-4-chloro-3-fluorophenyl]acetic acid
CID 67032052
ethyl 2-[4-(4-chloro-2,3-difluorophenyl)cyclohexyl]acetate
CID 174866389
ethyl 1-(3-chloro-2-fluorophenyl)-5-(3-chloro-4-fluorophenyl)-2-pyrrolidin-2-ylimidazole-4-carboxylate
CID 67954347
ethyl 5-cyano-3-fluoro-1H-indole-2-carboxylate
CID 71235439
ethyl 6-chloro-3-cyano-4-(difluoromethyl)pyridine-2-carboxylate
CID 134674106
ethyl 5-amino-1-[(3-cyanophenyl)methyl]-2-methylimidazole-4-carboxylate
CID 62314775
ethyl 5-amino-2-(3-chloro-2-fluorophenyl)-1,3-oxazole-4-carboxylate
CID 81262078

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-5-(3-chloro-9-cyano-4-fluoro-5,6-dihydrophenanthridin-6-yl)-1-propan-2-ylimidazole-4-carboxylate?
The IUPAC name of ethyl 2-bromo-5-(3-chloro-9-cyano-4-fluoro-5,6-dihydrophenanthridin-6-yl)-1-propan-2-ylimidazole-4-carboxylate (CID 123657939) is ethyl 2-bromo-5-(3-chloro-9-cyano-4-fluoro-5,6-dihydrophenanthridin-6-yl)-1-propan-2-ylimidazole-4-carboxylate.
What is the SMILES notation for ethyl 2-bromo-5-(3-chloro-9-cyano-4-fluoro-5,6-dihydrophenanthridin-6-yl)-1-propan-2-ylimidazole-4-carboxylate?
The canonical SMILES for ethyl 2-bromo-5-(3-chloro-9-cyano-4-fluoro-5,6-dihydrophenanthridin-6-yl)-1-propan-2-ylimidazole-4-carboxylate is CCOC(=O)c1nc(Br)n(C(C)C)c1C1Nc2c(ccc(Cl)c2F)-c2cc(C#N)ccc21.
What is the InChIKey of ethyl 2-bromo-5-(3-chloro-9-cyano-4-fluoro-5,6-dihydrophenanthridin-6-yl)-1-propan-2-ylimidazole-4-carboxylate?
The InChIKey is XTHGWCIILDOEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrClFN4O2/c1-4-32-22(31)20-21(30(11(2)3)23(24)29-20)19-14-6-5-12(10-27)9-15(14)13-7-8-16(25)17(26)18(13)28-19/h5-9,11,19,28H,4H2,1-3H3.
What are the key properties of ethyl 2-bromo-5-(3-chloro-9-cyano-4-fluoro-5,6-dihydrophenanthridin-6-yl)-1-propan-2-ylimidazole-4-carboxylate?
ethyl 2-bromo-5-(3-chloro-9-cyano-4-fluoro-5,6-dihydrophenanthridin-6-yl)-1-propan-2-ylimidazole-4-carboxylate has a molecular weight of 517.79 g/mol, XLogP of 6.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-5-(3-chloro-9-cyano-4-fluoro-5,6-dihydrophenanthridin-6-yl)-1-propan-2-ylimidazole-4-carboxylate is sourced from PubChem (CID 123657939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).