(10R)-5-bromo-12-propan-2-yl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene

C13H18BrN3O — CID 167172630

IUPAC(10R)-5-bromo-12-propan-2-yl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene
SMILESCC(C)N1CCN2c3ncc(Br)cc3OC[C@H]2C1
InChIInChI=1S/C13H18BrN3O/c1-9(2)16-3-4-17-11(7-16)8-18-12-5-10(14)6-15-13(12)17/h5-6,9,11H,3-4,7-8H2,1-2H3/t11-/m1/s1
InChIKeyWDOWKGCPTNLHAC-LLVKDONJSA-N
MW312.21 g/mol
LogP2.14
Rot. Bonds1

About (10R)-5-bromo-12-propan-2-yl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene

(10R)-5-bromo-12-propan-2-yl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene (PubChem CID 167172630) has the molecular formula C13H18BrN3O and a molecular weight of 312.21 g/mol. Its IUPAC name is (10R)-5-bromo-12-propan-2-yl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene.

Molecular Properties

Compound Name(10R)-5-bromo-12-propan-2-yl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene
PubChem CID167172630
Molecular FormulaC13H18BrN3O
Molecular Weight312.21 g/mol
Exact Mass311.06
IUPAC Name(10R)-5-bromo-12-propan-2-yl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene
SMILESCC(C)N1CCN2c3ncc(Br)cc3OC[C@H]2C1
InChIInChI=1S/C13H18BrN3O/c1-9(2)16-3-4-17-11(7-16)8-18-12-5-10(14)6-15-13(12)17/h5-6,9,11H,3-4,7-8H2,1-2H3/t11-/m1/s1
InChIKeyWDOWKGCPTNLHAC-LLVKDONJSA-N
XLogP2.14
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (10R)-5-bromo-12-propan-2-yl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10R)-5-bromo-12-propan-2-yl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene?
The IUPAC name of (10R)-5-bromo-12-propan-2-yl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene (CID 167172630) is (10R)-5-bromo-12-propan-2-yl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene.
What is the SMILES notation for (10R)-5-bromo-12-propan-2-yl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene?
The canonical SMILES for (10R)-5-bromo-12-propan-2-yl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene is CC(C)N1CCN2c3ncc(Br)cc3OC[C@H]2C1.
What is the InChIKey of (10R)-5-bromo-12-propan-2-yl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene?
The InChIKey is WDOWKGCPTNLHAC-LLVKDONJSA-N. The full InChI is InChI=1S/C13H18BrN3O/c1-9(2)16-3-4-17-11(7-16)8-18-12-5-10(14)6-15-13(12)17/h5-6,9,11H,3-4,7-8H2,1-2H3/t11-/m1/s1.
What are the key properties of (10R)-5-bromo-12-propan-2-yl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene?
(10R)-5-bromo-12-propan-2-yl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene has a molecular weight of 312.21 g/mol, XLogP of 2.14, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10R)-5-bromo-12-propan-2-yl-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene is sourced from PubChem (CID 167172630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).