(1S,2R,6S,7S)-4-(4-bromo-3-methylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5,8-trione

C16H14BrNO3 — CID 69106066

IUPAC(1S,2R,6S,7S)-4-(4-bromo-3-methylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5,8-trione
SMILESCc1cc(N2C(=O)[C@@H]3[C@@H]([C@@H]4CC(=O)[C@H]3C4)[13C]2=O)ccc1Br
InChIInChI=1S/C16H14BrNO3/c1-7-4-9(2-3-11(7)17)18-15(20)13-8-5-10(12(19)6-8)14(13)16(18)21/h2-4,8,10,13-14H,5-6H2,1H3/t8-,10+,13+,14-/m0/s1/i15+1
InChIKeyJWMAOXGYDQDGCD-OYIPJETBSA-N
MW349.19 g/mol
LogP2.47
Rot. Bonds1

About (1S,2R,6S,7S)-4-(4-bromo-3-methylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5,8-trione

(1S,2R,6S,7S)-4-(4-bromo-3-methylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5,8-trione (PubChem CID 69106066) has the molecular formula C16H14BrNO3 and a molecular weight of 349.19 g/mol. Its IUPAC name is (1S,2R,6S,7S)-4-(4-bromo-3-methylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5,8-trione.

Molecular Properties

Compound Name(1S,2R,6S,7S)-4-(4-bromo-3-methylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5,8-trione
PubChem CID69106066
Molecular FormulaC16H14BrNO3
Molecular Weight349.19 g/mol
Exact Mass348.02
IUPAC Name(1S,2R,6S,7S)-4-(4-bromo-3-methylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5,8-trione
SMILESCc1cc(N2C(=O)[C@@H]3[C@@H]([C@@H]4CC(=O)[C@H]3C4)[13C]2=O)ccc1Br
InChIInChI=1S/C16H14BrNO3/c1-7-4-9(2-3-11(7)17)18-15(20)13-8-5-10(12(19)6-8)14(13)16(18)21/h2-4,8,10,13-14H,5-6H2,1H3/t8-,10+,13+,14-/m0/s1/i15+1
InChIKeyJWMAOXGYDQDGCD-OYIPJETBSA-N
XLogP2.47
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.19
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7S)-4-(4-bromo-3-methylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5,8-trione?
The IUPAC name of (1S,2R,6S,7S)-4-(4-bromo-3-methylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5,8-trione (CID 69106066) is (1S,2R,6S,7S)-4-(4-bromo-3-methylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5,8-trione.
What is the SMILES notation for (1S,2R,6S,7S)-4-(4-bromo-3-methylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5,8-trione?
The canonical SMILES for (1S,2R,6S,7S)-4-(4-bromo-3-methylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5,8-trione is Cc1cc(N2C(=O)[C@@H]3[C@@H]([C@@H]4CC(=O)[C@H]3C4)[13C]2=O)ccc1Br.
What is the InChIKey of (1S,2R,6S,7S)-4-(4-bromo-3-methylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5,8-trione?
The InChIKey is JWMAOXGYDQDGCD-OYIPJETBSA-N. The full InChI is InChI=1S/C16H14BrNO3/c1-7-4-9(2-3-11(7)17)18-15(20)13-8-5-10(12(19)6-8)14(13)16(18)21/h2-4,8,10,13-14H,5-6H2,1H3/t8-,10+,13+,14-/m0/s1/i15+1.
What are the key properties of (1S,2R,6S,7S)-4-(4-bromo-3-methylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5,8-trione?
(1S,2R,6S,7S)-4-(4-bromo-3-methylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5,8-trione has a molecular weight of 349.19 g/mol, XLogP of 2.47, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7S)-4-(4-bromo-3-methylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5,8-trione is sourced from PubChem (CID 69106066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).