(4-bromophenyl)methyl 4-[(1R,2R,6S,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate

C24H20BrNO4 — CID 98213448

IUPAC(4-bromophenyl)methyl 4-[(1R,2R,6S,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
SMILESCC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3ccc(C(=O)OCc4ccc(Br)cc4)cc3)C(=O)[C@@H]12
InChIInChI=1S/C24H20BrNO4/c1-13-10-16-11-19(13)21-20(16)22(27)26(23(21)28)18-8-4-15(5-9-18)24(29)30-12-14-2-6-17(25)7-3-14/h2-10,16,19-21H,11-12H2,1H3/t16-,19+,20+,21-/m0/s1
InChIKeyZPDJWMWIOUYSRW-ZXNZYJFHSA-N
MW466.33 g/mol
LogP4.51
Rot. Bonds4

About (4-bromophenyl)methyl 4-[(1R,2R,6S,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate

(4-bromophenyl)methyl 4-[(1R,2R,6S,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate (PubChem CID 98213448) has the molecular formula C24H20BrNO4 and a molecular weight of 466.33 g/mol. Its IUPAC name is (4-bromophenyl)methyl 4-[(1R,2R,6S,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate.

Molecular Properties

Compound Name(4-bromophenyl)methyl 4-[(1R,2R,6S,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
PubChem CID98213448
Molecular FormulaC24H20BrNO4
Molecular Weight466.33 g/mol
Exact Mass465.06
IUPAC Name(4-bromophenyl)methyl 4-[(1R,2R,6S,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
SMILESCC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3ccc(C(=O)OCc4ccc(Br)cc4)cc3)C(=O)[C@@H]12
InChIInChI=1S/C24H20BrNO4/c1-13-10-16-11-19(13)21-20(16)22(27)26(23(21)28)18-8-4-15(5-9-18)24(29)30-12-14-2-6-17(25)7-3-14/h2-10,16,19-21H,11-12H2,1H3/t16-,19+,20+,21-/m0/s1
InChIKeyZPDJWMWIOUYSRW-ZXNZYJFHSA-N
XLogP4.51
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.33
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4-bromophenyl)methyl 4-[(1R,2R,6S,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate with MolForge

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Related Compounds

(4-tert-butylphenyl)methyl 4-[(1S,2R,6R,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 27234798
(2-chlorophenyl)methyl 4-[(1R,2S,6S,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 98213581
(2-chlorophenyl)methyl 4-[(1R,2S,6S,7R)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 100808537
(1R,2R,6R,7S)-4-[4-(4-bromophenoxy)phenyl]-8-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98150233
(1S,2R,6R,7S)-4-[4-(4-bromophenoxy)phenyl]-8-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 26984197
(4-bromophenyl)methyl 4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 1298064
(4-tert-butylphenyl)methyl 4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 98105230
[2-(4-bromophenyl)-2-oxoethyl] 6-methyl-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate
CID 4532897
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
[2-(4-bromophenyl)-2-oxoethyl] 4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 98167100
[2-(4-bromophenyl)-2-oxoethyl] 4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 23306476

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)methyl 4-[(1R,2R,6S,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate?
The IUPAC name of (4-bromophenyl)methyl 4-[(1R,2R,6S,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate (CID 98213448) is (4-bromophenyl)methyl 4-[(1R,2R,6S,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate.
What is the SMILES notation for (4-bromophenyl)methyl 4-[(1R,2R,6S,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate?
The canonical SMILES for (4-bromophenyl)methyl 4-[(1R,2R,6S,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate is CC1=C[C@H]2C[C@H]1[C@@H]1C(=O)N(c3ccc(C(=O)OCc4ccc(Br)cc4)cc3)C(=O)[C@@H]12.
What is the InChIKey of (4-bromophenyl)methyl 4-[(1R,2R,6S,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate?
The InChIKey is ZPDJWMWIOUYSRW-ZXNZYJFHSA-N. The full InChI is InChI=1S/C24H20BrNO4/c1-13-10-16-11-19(13)21-20(16)22(27)26(23(21)28)18-8-4-15(5-9-18)24(29)30-12-14-2-6-17(25)7-3-14/h2-10,16,19-21H,11-12H2,1H3/t16-,19+,20+,21-/m0/s1.
What are the key properties of (4-bromophenyl)methyl 4-[(1R,2R,6S,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate?
(4-bromophenyl)methyl 4-[(1R,2R,6S,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate has a molecular weight of 466.33 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)methyl 4-[(1R,2R,6S,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate is sourced from PubChem (CID 98213448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).