(1R,7R,8R)-4-(4-bromo-3-methylphenyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol

C22H20BrNO2 — CID 90685271

IUPAC(1R,7R,8R)-4-(4-bromo-3-methylphenyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
SMILESCc1cc(-n2c(O)c3c(c2O)[C@@H]2C[C@H]3C[C@H]2c2ccccc2)ccc1Br
InChIInChI=1S/C22H20BrNO2/c1-12-9-15(7-8-18(12)23)24-21(25)19-14-10-16(13-5-3-2-4-6-13)17(11-14)20(19)22(24)26/h2-9,14,16-17,25-26H,10-11H2,1H3/t14-,16+,17-/m1/s1
InChIKeyUKRQJCACJAKJGC-HYVNUMGLSA-N
MW410.31 g/mol
LogP5.72
Rot. Bonds2

About (1R,7R,8R)-4-(4-bromo-3-methylphenyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol

(1R,7R,8R)-4-(4-bromo-3-methylphenyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol (PubChem CID 90685271) has the molecular formula C22H20BrNO2 and a molecular weight of 410.31 g/mol. Its IUPAC name is (1R,7R,8R)-4-(4-bromo-3-methylphenyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol.

Molecular Properties

Compound Name(1R,7R,8R)-4-(4-bromo-3-methylphenyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
PubChem CID90685271
Molecular FormulaC22H20BrNO2
Molecular Weight410.31 g/mol
Exact Mass409.07
IUPAC Name(1R,7R,8R)-4-(4-bromo-3-methylphenyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
SMILESCc1cc(-n2c(O)c3c(c2O)[C@@H]2C[C@H]3C[C@H]2c2ccccc2)ccc1Br
InChIInChI=1S/C22H20BrNO2/c1-12-9-15(7-8-18(12)23)24-21(25)19-14-10-16(13-5-3-2-4-6-13)17(11-14)20(19)22(24)26/h2-9,14,16-17,25-26H,10-11H2,1H3/t14-,16+,17-/m1/s1
InChIKeyUKRQJCACJAKJGC-HYVNUMGLSA-N
XLogP5.72
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.31
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1R,7R,8R)-4-(4-bromo-3-methylphenyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-bromo-3-methylphenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 91933162
(1R,7R,8R)-4-[4-nitro-3-(trifluoromethyl)phenyl]-8-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
CID 91573049
(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
1-(4-bromo-3-methylphenyl)-4-[(2-phenylcyclopropyl)methyl]piperazine
CID 20736310
(4R,7S)-2-(4-bromo-3-methylphenyl)-7-methyl-5,6-dihydro-4H-4,7-epoxyisoindole-1,3-diol
CID 91381566
3,5-dihydroxy-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-8-carboxylic acid
CID 91479920
(1S,7S,8R)-8-sulfanyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
CID 91144651
[(4-bromo-3-methylphenyl)-(2-phenylcyclopropyl)methyl]hydrazine
CID 105341455
1-(4-bromo-3-methylphenyl)-5-ethyl-6-hydroxypyrimidine-2,4-dione
CID 112598961
4-(4-bromo-3-methylphenyl)-3-chloro-5-cyclopropyl-1,2,4-triazole
CID 55184937
2-[(2R,6S)-4-(4-bromo-3-methylphenyl)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-2-yl]-N-phenylacetamide
CID 59164724
2-bromo-5-piperazin-1-ylphenol;ethane;methane;(2-methylcyclopropyl)benzene
CID 142108034

Frequently Asked Questions

What is the IUPAC name of (1R,7R,8R)-4-(4-bromo-3-methylphenyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
The IUPAC name of (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) is (1R,7R,8R)-4-(4-bromo-3-methylphenyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol.
What is the SMILES notation for (1R,7R,8R)-4-(4-bromo-3-methylphenyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
The canonical SMILES for (1R,7R,8R)-4-(4-bromo-3-methylphenyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol is Cc1cc(-n2c(O)c3c(c2O)[C@@H]2C[C@H]3C[C@H]2c2ccccc2)ccc1Br.
What is the InChIKey of (1R,7R,8R)-4-(4-bromo-3-methylphenyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
The InChIKey is UKRQJCACJAKJGC-HYVNUMGLSA-N. The full InChI is InChI=1S/C22H20BrNO2/c1-12-9-15(7-8-18(12)23)24-21(25)19-14-10-16(13-5-3-2-4-6-13)17(11-14)20(19)22(24)26/h2-9,14,16-17,25-26H,10-11H2,1H3/t14-,16+,17-/m1/s1.
What are the key properties of (1R,7R,8R)-4-(4-bromo-3-methylphenyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
(1R,7R,8R)-4-(4-bromo-3-methylphenyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol has a molecular weight of 410.31 g/mol, XLogP of 5.72, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7R,8R)-4-(4-bromo-3-methylphenyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol is sourced from PubChem (CID 90685271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).