(4-bromophenyl)methyl (2R,5R)-3-[2-(1,3-dioxoisoindol-2-yl)ethylidene]-7-(2-methoxy-2-oxoethylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate

C26H21BrN2O7 — CID 54460893

IUPAC(4-bromophenyl)methyl (2R,5R)-3-[2-(1,3-dioxoisoindol-2-yl)ethylidene]-7-(2-methoxy-2-oxoethylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCOC(=O)C=C1C[C@H]2OC(=CCN3C(=O)c4ccccc4C3=O)[C@H](C(=O)OCc3ccc(Br)cc3)N12
InChIInChI=1S/C26H21BrN2O7/c1-34-22(30)13-17-12-21-29(17)23(26(33)35-14-15-6-8-16(27)9-7-15)20(36-21)10-11-28-24(31)18-4-2-3-5-19(18)25(28)32/h2-10,13,21,23H,11-12,14H2,1H3/t21-,23-/m1/s1
InChIKeyXBNDFDXBRQZDOJ-FYYLOGMGSA-N
MW553.37 g/mol
LogP3.16
Rot. Bonds6

About (4-bromophenyl)methyl (2R,5R)-3-[2-(1,3-dioxoisoindol-2-yl)ethylidene]-7-(2-methoxy-2-oxoethylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate

(4-bromophenyl)methyl (2R,5R)-3-[2-(1,3-dioxoisoindol-2-yl)ethylidene]-7-(2-methoxy-2-oxoethylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 54460893) has the molecular formula C26H21BrN2O7 and a molecular weight of 553.37 g/mol. Its IUPAC name is (4-bromophenyl)methyl (2R,5R)-3-[2-(1,3-dioxoisoindol-2-yl)ethylidene]-7-(2-methoxy-2-oxoethylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Name(4-bromophenyl)methyl (2R,5R)-3-[2-(1,3-dioxoisoindol-2-yl)ethylidene]-7-(2-methoxy-2-oxoethylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID54460893
Molecular FormulaC26H21BrN2O7
Molecular Weight553.37 g/mol
Exact Mass552.05
IUPAC Name(4-bromophenyl)methyl (2R,5R)-3-[2-(1,3-dioxoisoindol-2-yl)ethylidene]-7-(2-methoxy-2-oxoethylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCOC(=O)C=C1C[C@H]2OC(=CCN3C(=O)c4ccccc4C3=O)[C@H](C(=O)OCc3ccc(Br)cc3)N12
InChIInChI=1S/C26H21BrN2O7/c1-34-22(30)13-17-12-21-29(17)23(26(33)35-14-15-6-8-16(27)9-7-15)20(36-21)10-11-28-24(31)18-4-2-3-5-19(18)25(28)32/h2-10,13,21,23H,11-12,14H2,1H3/t21-,23-/m1/s1
InChIKeyXBNDFDXBRQZDOJ-FYYLOGMGSA-N
XLogP3.16
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.37
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2S,3Z,5S)-7-oxo-3-[2-(phenylmethoxycarbonylamino)ethylidene]-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 22841078
(4-nitrophenyl)methyl (2R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 123713336
benzyl (2R,5R,6R)-3-(2-hydroxyethylidene)-6-(1-hydroxypropyl)-7-(2-methoxy-2-oxoethylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 54484637
benzyl (2S,5R,6Z)-6-(2-methoxy-2-oxoethylidene)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 11164319
1-[(4-bromophenyl)methyl]-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea
CID 108875097
(4-nitrophenyl)methyl (2R,5S)-3,7-dioxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 23740812
methyl (2Z)-2-[(6aS)-12-oxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-6-ylidene]acetate
CID 132551642
2-[6-(4-bromophenyl)hexyl]isoindole-1,3-dione
CID 68789192
(4-bromophenyl)methyl 1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 46609340
benzyl (3S,5E)-5-(2-ethoxy-2-oxoethylidene)-1-methyl-2-oxopyrrolidine-3-carboxylate
CID 101011307
(4-bromophenyl)methyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 104895733
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CID 4641262

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)methyl (2R,5R)-3-[2-(1,3-dioxoisoindol-2-yl)ethylidene]-7-(2-methoxy-2-oxoethylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of (4-bromophenyl)methyl (2R,5R)-3-[2-(1,3-dioxoisoindol-2-yl)ethylidene]-7-(2-methoxy-2-oxoethylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 54460893) is (4-bromophenyl)methyl (2R,5R)-3-[2-(1,3-dioxoisoindol-2-yl)ethylidene]-7-(2-methoxy-2-oxoethylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for (4-bromophenyl)methyl (2R,5R)-3-[2-(1,3-dioxoisoindol-2-yl)ethylidene]-7-(2-methoxy-2-oxoethylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for (4-bromophenyl)methyl (2R,5R)-3-[2-(1,3-dioxoisoindol-2-yl)ethylidene]-7-(2-methoxy-2-oxoethylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate is COC(=O)C=C1C[C@H]2OC(=CCN3C(=O)c4ccccc4C3=O)[C@H](C(=O)OCc3ccc(Br)cc3)N12.
What is the InChIKey of (4-bromophenyl)methyl (2R,5R)-3-[2-(1,3-dioxoisoindol-2-yl)ethylidene]-7-(2-methoxy-2-oxoethylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is XBNDFDXBRQZDOJ-FYYLOGMGSA-N. The full InChI is InChI=1S/C26H21BrN2O7/c1-34-22(30)13-17-12-21-29(17)23(26(33)35-14-15-6-8-16(27)9-7-15)20(36-21)10-11-28-24(31)18-4-2-3-5-19(18)25(28)32/h2-10,13,21,23H,11-12,14H2,1H3/t21-,23-/m1/s1.
What are the key properties of (4-bromophenyl)methyl (2R,5R)-3-[2-(1,3-dioxoisoindol-2-yl)ethylidene]-7-(2-methoxy-2-oxoethylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?
(4-bromophenyl)methyl (2R,5R)-3-[2-(1,3-dioxoisoindol-2-yl)ethylidene]-7-(2-methoxy-2-oxoethylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 553.37 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)methyl (2R,5R)-3-[2-(1,3-dioxoisoindol-2-yl)ethylidene]-7-(2-methoxy-2-oxoethylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 54460893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).