10,13-dimethyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene;hydrate;hydrobromide

C20H26BrNO — CID 90673733

IUPAC10,13-dimethyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene;hydrate;hydrobromide
SMILESBr.CC1C2Cc3ccccc3C1(c1ccccc1)CCN2C.O
InChIInChI=1S/C20H23N.BrH.H2O/c1-15-19-14-16-8-6-7-11-18(16)20(15,12-13-21(19)2)17-9-4-3-5-10-17;;/h3-11,15,19H,12-14H2,1-2H3;1H;1H2
InChIKeyFUBUPBYXMVUKQI-UHFFFAOYSA-N
MW376.34 g/mol
LogP3.62
Rot. Bonds1

About 10,13-dimethyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene;hydrate;hydrobromide

10,13-dimethyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene;hydrate;hydrobromide (PubChem CID 90673733) has the molecular formula C20H26BrNO and a molecular weight of 376.34 g/mol. Its IUPAC name is 10,13-dimethyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene;hydrate;hydrobromide.

Molecular Properties

Compound Name10,13-dimethyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene;hydrate;hydrobromide
PubChem CID90673733
Molecular FormulaC20H26BrNO
Molecular Weight376.34 g/mol
Exact Mass375.12
IUPAC Name10,13-dimethyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene;hydrate;hydrobromide
SMILESBr.CC1C2Cc3ccccc3C1(c1ccccc1)CCN2C.O
InChIInChI=1S/C20H23N.BrH.H2O/c1-15-19-14-16-8-6-7-11-18(16)20(15,12-13-21(19)2)17-9-4-3-5-10-17;;/h3-11,15,19H,12-14H2,1-2H3;1H;1H2
InChIKeyFUBUPBYXMVUKQI-UHFFFAOYSA-N
XLogP3.62
TPSA34.74 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.34
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 10,13-dimethyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene;hydrate;hydrobromide?
The IUPAC name of 10,13-dimethyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene;hydrate;hydrobromide (CID 90673733) is 10,13-dimethyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene;hydrate;hydrobromide.
What is the SMILES notation for 10,13-dimethyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene;hydrate;hydrobromide?
The canonical SMILES for 10,13-dimethyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene;hydrate;hydrobromide is Br.CC1C2Cc3ccccc3C1(c1ccccc1)CCN2C.O.
What is the InChIKey of 10,13-dimethyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene;hydrate;hydrobromide?
The InChIKey is FUBUPBYXMVUKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N.BrH.H2O/c1-15-19-14-16-8-6-7-11-18(16)20(15,12-13-21(19)2)17-9-4-3-5-10-17;;/h3-11,15,19H,12-14H2,1-2H3;1H;1H2.
What are the key properties of 10,13-dimethyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene;hydrate;hydrobromide?
10,13-dimethyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene;hydrate;hydrobromide has a molecular weight of 376.34 g/mol, XLogP of 3.62, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10,13-dimethyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene;hydrate;hydrobromide is sourced from PubChem (CID 90673733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).