11-(4-bromophenyl)-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-triene-10,12-diol

C20H18BrNO2 — CID 91210940

IUPAC11-(4-bromophenyl)-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-triene-10,12-diol
SMILESOc1c2c(c(O)n1-c1ccc(Br)cc1)C1CC2C2C3C=CC(C3)C12
InChIInChI=1S/C20H18BrNO2/c21-11-3-5-12(6-4-11)22-19(23)17-13-8-14(18(17)20(22)24)16-10-2-1-9(7-10)15(13)16/h1-6,9-10,13-16,23-24H,7-8H2
InChIKeyYRJBJYAYAXCOCX-UHFFFAOYSA-N
MW384.27 g/mol
LogP4.67
Rot. Bonds1

About 11-(4-bromophenyl)-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-triene-10,12-diol

11-(4-bromophenyl)-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-triene-10,12-diol (PubChem CID 91210940) has the molecular formula C20H18BrNO2 and a molecular weight of 384.27 g/mol. Its IUPAC name is 11-(4-bromophenyl)-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-triene-10,12-diol.

Molecular Properties

Compound Name11-(4-bromophenyl)-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-triene-10,12-diol
PubChem CID91210940
Molecular FormulaC20H18BrNO2
Molecular Weight384.27 g/mol
Exact Mass383.05
IUPAC Name11-(4-bromophenyl)-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-triene-10,12-diol
SMILESOc1c2c(c(O)n1-c1ccc(Br)cc1)C1CC2C2C3C=CC(C3)C12
InChIInChI=1S/C20H18BrNO2/c21-11-3-5-12(6-4-11)22-19(23)17-13-8-14(18(17)20(22)24)16-10-2-1-9(7-10)15(13)16/h1-6,9-10,13-16,23-24H,7-8H2
InChIKeyYRJBJYAYAXCOCX-UHFFFAOYSA-N
XLogP4.67
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.27
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R,7S)-4-(4-bromophenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol
CID 91039165
11-(2-methoxyphenyl)-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-triene-10,12-diol
CID 90987559
4-(4-chlorophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 90918591
4-(4-methylphenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 123527659
4-(4-bromo-3-methylphenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 91933162
(1S,7R)-4-(4-piperidin-1-ylphenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 90988271
2-[4-[(1S,7R,8R,10S)-3,5-dihydroxy-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-dien-4-yl]phenyl]acetonitrile
CID 91278846
(1S,7R,8R,10S)-4-(3,4-dimethylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-diene-3,5-diol
CID 91002512
(1R,7R,8R)-4-(4-bromo-3-methylphenyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
CID 90685271
1,3,5-tris(4-bromophenyl)-1,3,5-triazinane-2,4,6-trione
CID 10746029
(1R,2R,6R,7R)-4-[(4-bromophenyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124836504
3-tricyclo[5.2.1.02,6]deca-4,8-dienyl 4-bromobenzoate
CID 5251664

Frequently Asked Questions

What is the IUPAC name of 11-(4-bromophenyl)-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-triene-10,12-diol?
The IUPAC name of 11-(4-bromophenyl)-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-triene-10,12-diol (CID 91210940) is 11-(4-bromophenyl)-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-triene-10,12-diol.
What is the SMILES notation for 11-(4-bromophenyl)-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-triene-10,12-diol?
The canonical SMILES for 11-(4-bromophenyl)-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-triene-10,12-diol is Oc1c2c(c(O)n1-c1ccc(Br)cc1)C1CC2C2C3C=CC(C3)C12.
What is the InChIKey of 11-(4-bromophenyl)-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-triene-10,12-diol?
The InChIKey is YRJBJYAYAXCOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrNO2/c21-11-3-5-12(6-4-11)22-19(23)17-13-8-14(18(17)20(22)24)16-10-2-1-9(7-10)15(13)16/h1-6,9-10,13-16,23-24H,7-8H2.
What are the key properties of 11-(4-bromophenyl)-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-triene-10,12-diol?
11-(4-bromophenyl)-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-triene-10,12-diol has a molecular weight of 384.27 g/mol, XLogP of 4.67, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-bromophenyl)-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-triene-10,12-diol is sourced from PubChem (CID 91210940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).