ethyl (Z)-2-cyano-3-[4-[(1R,2R,6S,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]-3-hydroxyprop-2-enoate

C21H18Br2N2O5 — CID 124774966

IUPACethyl (Z)-2-cyano-3-[4-[(1R,2R,6S,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]-3-hydroxyprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C(\O)c1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@@H]4Br)[C@@H]3C2=O)cc1
InChIInChI=1S/C21H18Br2N2O5/c1-2-30-21(29)13(8-24)18(26)9-3-5-10(6-4-9)25-19(27)14-11-7-12(15(14)20(25)28)17(23)16(11)22/h3-6,11-12,14-17,26H,2,7H2,1H3/b18-13-/t11-,12-,14-,15+,16-,17+/m1/s1
InChIKeyRXFIZNCDBFGLRW-GFVAIRONSA-N
MW538.19 g/mol
LogP3.32
Rot. Bonds4

About ethyl (Z)-2-cyano-3-[4-[(1R,2R,6S,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]-3-hydroxyprop-2-enoate

ethyl (Z)-2-cyano-3-[4-[(1R,2R,6S,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]-3-hydroxyprop-2-enoate (PubChem CID 124774966) has the molecular formula C21H18Br2N2O5 and a molecular weight of 538.19 g/mol. Its IUPAC name is ethyl (Z)-2-cyano-3-[4-[(1R,2R,6S,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]-3-hydroxyprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-cyano-3-[4-[(1R,2R,6S,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]-3-hydroxyprop-2-enoate
PubChem CID124774966
Molecular FormulaC21H18Br2N2O5
Molecular Weight538.19 g/mol
Exact Mass535.96
IUPAC Nameethyl (Z)-2-cyano-3-[4-[(1R,2R,6S,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]-3-hydroxyprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C(\O)c1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@@H]4Br)[C@@H]3C2=O)cc1
InChIInChI=1S/C21H18Br2N2O5/c1-2-30-21(29)13(8-24)18(26)9-3-5-10(6-4-9)25-19(27)14-11-7-12(15(14)20(25)28)17(23)16(11)22/h3-6,11-12,14-17,26H,2,7H2,1H3/b18-13-/t11-,12-,14-,15+,16-,17+/m1/s1
InChIKeyRXFIZNCDBFGLRW-GFVAIRONSA-N
XLogP3.32
TPSA107.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.19
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze ethyl (Z)-2-cyano-3-[4-[(1R,2R,6S,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]-3-hydroxyprop-2-enoate with MolForge

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Related Compounds

ethyl (E)-2-cyano-3-[4-[(15S,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl]-3-hydroxyprop-2-enoate
CID 98121546
ethyl (E)-2-cyano-3-[4-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl]-3-hydroxyprop-2-enoate
CID 98121547
4-[(1R,2S,6S,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoic acid
CID 98147204
4-[(1R,2R,6R,7R,8R,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoic acid
CID 6355702
4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoic acid
CID 3629239
(1R,2S,6S,7R,8S,9S)-4-(4-acetylphenyl)-8,9-dibromo-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98175804
butyl 4-[(1S,2R,6R,7S,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 98277176
pentyl 4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate
CID 4147724
pentyl 4-[(1R,2S,6S,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 124836712
benzyl 4-[(1S,2R,6S,7S,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 98120673
benzyl 4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate
CID 3119360
ethyl 3-(4-chlorophenyl)-2-cyano-3-hydroxyprop-2-enoate
CID 54746652

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-cyano-3-[4-[(1R,2R,6S,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]-3-hydroxyprop-2-enoate?
The IUPAC name of ethyl (Z)-2-cyano-3-[4-[(1R,2R,6S,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]-3-hydroxyprop-2-enoate (CID 124774966) is ethyl (Z)-2-cyano-3-[4-[(1R,2R,6S,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]-3-hydroxyprop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-cyano-3-[4-[(1R,2R,6S,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]-3-hydroxyprop-2-enoate?
The canonical SMILES for ethyl (Z)-2-cyano-3-[4-[(1R,2R,6S,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]-3-hydroxyprop-2-enoate is CCOC(=O)/C(C#N)=C(\O)c1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@@H]4Br)[C@@H]3C2=O)cc1.
What is the InChIKey of ethyl (Z)-2-cyano-3-[4-[(1R,2R,6S,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]-3-hydroxyprop-2-enoate?
The InChIKey is RXFIZNCDBFGLRW-GFVAIRONSA-N. The full InChI is InChI=1S/C21H18Br2N2O5/c1-2-30-21(29)13(8-24)18(26)9-3-5-10(6-4-9)25-19(27)14-11-7-12(15(14)20(25)28)17(23)16(11)22/h3-6,11-12,14-17,26H,2,7H2,1H3/b18-13-/t11-,12-,14-,15+,16-,17+/m1/s1.
What are the key properties of ethyl (Z)-2-cyano-3-[4-[(1R,2R,6S,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]-3-hydroxyprop-2-enoate?
ethyl (Z)-2-cyano-3-[4-[(1R,2R,6S,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]-3-hydroxyprop-2-enoate has a molecular weight of 538.19 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-cyano-3-[4-[(1R,2R,6S,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]-3-hydroxyprop-2-enoate is sourced from PubChem (CID 124774966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).