[4-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 4-bromobenzoate

C22H18BrNO4 — CID 98337585

IUPAC[4-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 4-bromobenzoate
SMILESO=C(Oc1ccc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1)c1ccc(Br)cc1
InChIInChI=1S/C22H18BrNO4/c23-15-5-3-12(4-6-15)22(27)28-17-9-7-16(8-10-17)24-20(25)18-13-1-2-14(11-13)19(18)21(24)26/h3-10,13-14,18-19H,1-2,11H2/t13-,14-,18+,19+/m0/s1
InChIKeyBXQIYUSRIXWKHU-YXUGBTPSSA-N
MW440.29 g/mol
LogP4.20
Rot. Bonds3

About [4-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 4-bromobenzoate

[4-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 4-bromobenzoate (PubChem CID 98337585) has the molecular formula C22H18BrNO4 and a molecular weight of 440.29 g/mol. Its IUPAC name is [4-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 4-bromobenzoate.

Molecular Properties

Compound Name[4-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 4-bromobenzoate
PubChem CID98337585
Molecular FormulaC22H18BrNO4
Molecular Weight440.29 g/mol
Exact Mass439.04
IUPAC Name[4-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 4-bromobenzoate
SMILESO=C(Oc1ccc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1)c1ccc(Br)cc1
InChIInChI=1S/C22H18BrNO4/c23-15-5-3-12(4-6-15)22(27)28-17-9-7-16(8-10-17)24-20(25)18-13-1-2-14(11-13)19(18)21(24)26/h3-10,13-14,18-19H,1-2,11H2/t13-,14-,18+,19+/m0/s1
InChIKeyBXQIYUSRIXWKHU-YXUGBTPSSA-N
XLogP4.20
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.29
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 4-bromobenzoate with MolForge

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Related Compounds

(4-bromophenyl) 4-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 98151421
[4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 4-chlorobenzoate
CID 6595650
(4-bromophenyl) 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate
CID 2919069
(4-nitrophenyl) 4-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 124724654
[2-(4-bromophenyl)-2-oxoethyl] 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate
CID 3117995
[2-(4-bromophenyl)-2-oxoethyl] 4-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 98173911
[2-(4-bromophenyl)-2-oxoethyl] 4-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 98120530
(4-methylphenyl) 6-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoyl]oxynaphthalene-2-carboxylate
CID 90264240
(4-methoxycarbonylphenyl) 3-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 11903739
[4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] furan-2-carboxylate
CID 6593763
[4-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] furan-2-carboxylate
CID 2186179
[4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 2-chlorobenzoate
CID 11882192

Frequently Asked Questions

What is the IUPAC name of [4-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 4-bromobenzoate?
The IUPAC name of [4-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 4-bromobenzoate (CID 98337585) is [4-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 4-bromobenzoate.
What is the SMILES notation for [4-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 4-bromobenzoate?
The canonical SMILES for [4-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 4-bromobenzoate is O=C(Oc1ccc(N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)cc1)c1ccc(Br)cc1.
What is the InChIKey of [4-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 4-bromobenzoate?
The InChIKey is BXQIYUSRIXWKHU-YXUGBTPSSA-N. The full InChI is InChI=1S/C22H18BrNO4/c23-15-5-3-12(4-6-15)22(27)28-17-9-7-16(8-10-17)24-20(25)18-13-1-2-14(11-13)19(18)21(24)26/h3-10,13-14,18-19H,1-2,11H2/t13-,14-,18+,19+/m0/s1.
What are the key properties of [4-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 4-bromobenzoate?
[4-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 4-bromobenzoate has a molecular weight of 440.29 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 4-bromobenzoate is sourced from PubChem (CID 98337585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).