(1R,7S)-4-(4-bromophenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol

C16H14BrNO2 — CID 91039165

IUPAC(1R,7S)-4-(4-bromophenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol
SMILESOc1c2c(c(O)n1-c1ccc(Br)cc1)[C@H]1C=C[C@@H]2CC1
InChIInChI=1S/C16H14BrNO2/c17-11-5-7-12(8-6-11)18-15(19)13-9-1-2-10(4-3-9)14(13)16(18)20/h1-2,5-10,19-20H,3-4H2/t9-,10+
InChIKeyXXPXRXKJBGSGSY-AOOOYVTPSA-N
MW332.20 g/mol
LogP4.18
Rot. Bonds1

About (1R,7S)-4-(4-bromophenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol

(1R,7S)-4-(4-bromophenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol (PubChem CID 91039165) has the molecular formula C16H14BrNO2 and a molecular weight of 332.20 g/mol. Its IUPAC name is (1R,7S)-4-(4-bromophenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol.

Molecular Properties

Compound Name(1R,7S)-4-(4-bromophenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol
PubChem CID91039165
Molecular FormulaC16H14BrNO2
Molecular Weight332.20 g/mol
Exact Mass331.02
IUPAC Name(1R,7S)-4-(4-bromophenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol
SMILESOc1c2c(c(O)n1-c1ccc(Br)cc1)[C@H]1C=C[C@@H]2CC1
InChIInChI=1S/C16H14BrNO2/c17-11-5-7-12(8-6-11)18-15(19)13-9-1-2-10(4-3-9)14(13)16(18)20/h1-2,5-10,19-20H,3-4H2/t9-,10+
InChIKeyXXPXRXKJBGSGSY-AOOOYVTPSA-N
XLogP4.18
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.20
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

11-(4-bromophenyl)-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-triene-10,12-diol
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4-(4-chlorophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 90918591
(1R,7S)-4-(1,4-benzodioxin-6-yl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol
CID 90877682
2,6-dibromo-4-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl]benzenesulfonamide
CID 91068635
(1S,7R)-4-(4-piperidin-1-ylphenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 90988271
(1S,7R)-4-(2,3,4-trifluorophenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol
CID 90887319
(1S,7R)-4-[3-(2-hydroxy-3-phenylphenyl)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol
CID 90871097
(1S,7R)-4-naphthalen-2-yl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 90761301
(1S,7R)-4-(2-hydroxy-4,5-dimethylphenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol
CID 91395329
(1S,7R)-4-(2-methylnaphthalen-1-yl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol
CID 90745792
4-[(1S,7R)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]-N-[(1S,2S)-2-methoxycyclohexyl]benzamide
CID 91929846
4-quinolin-7-yl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 91933166

Frequently Asked Questions

What is the IUPAC name of (1R,7S)-4-(4-bromophenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol?
The IUPAC name of (1R,7S)-4-(4-bromophenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol (CID 91039165) is (1R,7S)-4-(4-bromophenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol.
What is the SMILES notation for (1R,7S)-4-(4-bromophenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol?
The canonical SMILES for (1R,7S)-4-(4-bromophenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol is Oc1c2c(c(O)n1-c1ccc(Br)cc1)[C@H]1C=C[C@@H]2CC1.
What is the InChIKey of (1R,7S)-4-(4-bromophenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol?
The InChIKey is XXPXRXKJBGSGSY-AOOOYVTPSA-N. The full InChI is InChI=1S/C16H14BrNO2/c17-11-5-7-12(8-6-11)18-15(19)13-9-1-2-10(4-3-9)14(13)16(18)20/h1-2,5-10,19-20H,3-4H2/t9-,10+.
What are the key properties of (1R,7S)-4-(4-bromophenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol?
(1R,7S)-4-(4-bromophenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol has a molecular weight of 332.20 g/mol, XLogP of 4.18, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S)-4-(4-bromophenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol is sourced from PubChem (CID 91039165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).