(1R,2S,6S,7S)-11-[(4-bromophenyl)methyl]-4-methyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione

C17H15BrN2O3 — CID 98400045

IUPAC(1R,2S,6S,7S)-11-[(4-bromophenyl)methyl]-4-methyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione
SMILESCN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C(=O)C=C[C@H]2N1Cc1ccc(Br)cc1
InChIInChI=1S/C17H15BrN2O3/c1-19-16(22)13-11-6-7-12(21)15(14(13)17(19)23)20(11)8-9-2-4-10(18)5-3-9/h2-7,11,13-15H,8H2,1H3/t11-,13-,14+,15-/m1/s1
InChIKeyANXAMWRRAOPZBM-REBRKWNGSA-N
MW375.22 g/mol
LogP1.37
Rot. Bonds2

About (1R,2S,6S,7S)-11-[(4-bromophenyl)methyl]-4-methyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione

(1R,2S,6S,7S)-11-[(4-bromophenyl)methyl]-4-methyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione (PubChem CID 98400045) has the molecular formula C17H15BrN2O3 and a molecular weight of 375.22 g/mol. Its IUPAC name is (1R,2S,6S,7S)-11-[(4-bromophenyl)methyl]-4-methyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione.

Molecular Properties

Compound Name(1R,2S,6S,7S)-11-[(4-bromophenyl)methyl]-4-methyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione
PubChem CID98400045
Molecular FormulaC17H15BrN2O3
Molecular Weight375.22 g/mol
Exact Mass374.03
IUPAC Name(1R,2S,6S,7S)-11-[(4-bromophenyl)methyl]-4-methyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione
SMILESCN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C(=O)C=C[C@H]2N1Cc1ccc(Br)cc1
InChIInChI=1S/C17H15BrN2O3/c1-19-16(22)13-11-6-7-12(21)15(14(13)17(19)23)20(11)8-9-2-4-10(18)5-3-9/h2-7,11,13-15H,8H2,1H3/t11-,13-,14+,15-/m1/s1
InChIKeyANXAMWRRAOPZBM-REBRKWNGSA-N
XLogP1.37
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.22
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7S)-11-[(4-bromophenyl)methyl]-4-methyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione?
The IUPAC name of (1R,2S,6S,7S)-11-[(4-bromophenyl)methyl]-4-methyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione (CID 98400045) is (1R,2S,6S,7S)-11-[(4-bromophenyl)methyl]-4-methyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione.
What is the SMILES notation for (1R,2S,6S,7S)-11-[(4-bromophenyl)methyl]-4-methyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione?
The canonical SMILES for (1R,2S,6S,7S)-11-[(4-bromophenyl)methyl]-4-methyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione is CN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C(=O)C=C[C@H]2N1Cc1ccc(Br)cc1.
What is the InChIKey of (1R,2S,6S,7S)-11-[(4-bromophenyl)methyl]-4-methyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione?
The InChIKey is ANXAMWRRAOPZBM-REBRKWNGSA-N. The full InChI is InChI=1S/C17H15BrN2O3/c1-19-16(22)13-11-6-7-12(21)15(14(13)17(19)23)20(11)8-9-2-4-10(18)5-3-9/h2-7,11,13-15H,8H2,1H3/t11-,13-,14+,15-/m1/s1.
What are the key properties of (1R,2S,6S,7S)-11-[(4-bromophenyl)methyl]-4-methyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione?
(1R,2S,6S,7S)-11-[(4-bromophenyl)methyl]-4-methyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione has a molecular weight of 375.22 g/mol, XLogP of 1.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,7S)-11-[(4-bromophenyl)methyl]-4-methyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione is sourced from PubChem (CID 98400045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).