10-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-13-methyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;hydrobromide

C28H30BrNO3 — CID 90674089

IUPAC10-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-13-methyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;hydrobromide
SMILESBr.CC1C2Cc3ccc(O)cc3C1(c1ccccc1)CCN2CC1COc2ccccc2O1
InChIInChI=1S/C28H29NO3.BrH/c1-19-25-15-20-11-12-22(30)16-24(20)28(19,21-7-3-2-4-8-21)13-14-29(25)17-23-18-31-26-9-5-6-10-27(26)32-23;/h2-12,16,19,23,25,30H,13-15,17-18H2,1H3;1H
InChIKeyAMFFUPYIFAFPAR-UHFFFAOYSA-N
MW508.46 g/mol
LogP5.36
Rot. Bonds3

About 10-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-13-methyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;hydrobromide

10-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-13-methyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;hydrobromide (PubChem CID 90674089) has the molecular formula C28H30BrNO3 and a molecular weight of 508.46 g/mol. Its IUPAC name is 10-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-13-methyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;hydrobromide.

Molecular Properties

Compound Name10-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-13-methyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;hydrobromide
PubChem CID90674089
Molecular FormulaC28H30BrNO3
Molecular Weight508.46 g/mol
Exact Mass507.14
IUPAC Name10-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-13-methyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;hydrobromide
SMILESBr.CC1C2Cc3ccc(O)cc3C1(c1ccccc1)CCN2CC1COc2ccccc2O1
InChIInChI=1S/C28H29NO3.BrH/c1-19-25-15-20-11-12-22(30)16-24(20)28(19,21-7-3-2-4-8-21)13-14-29(25)17-23-18-31-26-9-5-6-10-27(26)32-23;/h2-12,16,19,23,25,30H,13-15,17-18H2,1H3;1H
InChIKeyAMFFUPYIFAFPAR-UHFFFAOYSA-N
XLogP5.36
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.46
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 10-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-13-methyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;hydrobromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-13-methyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;hydrobromide?
The IUPAC name of 10-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-13-methyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;hydrobromide (CID 90674089) is 10-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-13-methyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;hydrobromide.
What is the SMILES notation for 10-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-13-methyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;hydrobromide?
The canonical SMILES for 10-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-13-methyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;hydrobromide is Br.CC1C2Cc3ccc(O)cc3C1(c1ccccc1)CCN2CC1COc2ccccc2O1.
What is the InChIKey of 10-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-13-methyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;hydrobromide?
The InChIKey is AMFFUPYIFAFPAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO3.BrH/c1-19-25-15-20-11-12-22(30)16-24(20)28(19,21-7-3-2-4-8-21)13-14-29(25)17-23-18-31-26-9-5-6-10-27(26)32-23;/h2-12,16,19,23,25,30H,13-15,17-18H2,1H3;1H.
What are the key properties of 10-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-13-methyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;hydrobromide?
10-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-13-methyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;hydrobromide has a molecular weight of 508.46 g/mol, XLogP of 5.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-13-methyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;hydrobromide is sourced from PubChem (CID 90674089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).