(1S,9S,13S)-3,5-dibromo-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-4-ol

C14H17Br2NO — CID 11740160

IUPAC(1S,9S,13S)-3,5-dibromo-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-4-ol
SMILESC[C@@H]1[C@@H]2Cc3cc(Br)c(O)c(Br)c3[C@@]1(C)CCN2
InChIInChI=1S/C14H17Br2NO/c1-7-10-6-8-5-9(15)13(18)12(16)11(8)14(7,2)3-4-17-10/h5,7,10,17-18H,3-4,6H2,1-2H3/t7-,10+,14+/m1/s1
InChIKeyNSFBWBWTAIDXMI-IMIVBSTGSA-N
MW375.10 g/mol
LogP3.73
Rot. Bonds

About (1S,9S,13S)-3,5-dibromo-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-4-ol

(1S,9S,13S)-3,5-dibromo-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-4-ol (PubChem CID 11740160) has the molecular formula C14H17Br2NO and a molecular weight of 375.10 g/mol. Its IUPAC name is (1S,9S,13S)-3,5-dibromo-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-4-ol.

Molecular Properties

Compound Name(1S,9S,13S)-3,5-dibromo-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-4-ol
PubChem CID11740160
Molecular FormulaC14H17Br2NO
Molecular Weight375.10 g/mol
Exact Mass372.97
IUPAC Name(1S,9S,13S)-3,5-dibromo-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-4-ol
SMILESC[C@@H]1[C@@H]2Cc3cc(Br)c(O)c(Br)c3[C@@]1(C)CCN2
InChIInChI=1S/C14H17Br2NO/c1-7-10-6-8-5-9(15)13(18)12(16)11(8)14(7,2)3-4-17-10/h5,7,10,17-18H,3-4,6H2,1-2H3/t7-,10+,14+/m1/s1
InChIKeyNSFBWBWTAIDXMI-IMIVBSTGSA-N
XLogP3.73
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.10
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1S,9S,13S)-3,5-dibromo-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,9S,13S)-3,5-dibromo-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-4-ol?
The IUPAC name of (1S,9S,13S)-3,5-dibromo-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-4-ol (CID 11740160) is (1S,9S,13S)-3,5-dibromo-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-4-ol.
What is the SMILES notation for (1S,9S,13S)-3,5-dibromo-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-4-ol?
The canonical SMILES for (1S,9S,13S)-3,5-dibromo-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-4-ol is C[C@@H]1[C@@H]2Cc3cc(Br)c(O)c(Br)c3[C@@]1(C)CCN2.
What is the InChIKey of (1S,9S,13S)-3,5-dibromo-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-4-ol?
The InChIKey is NSFBWBWTAIDXMI-IMIVBSTGSA-N. The full InChI is InChI=1S/C14H17Br2NO/c1-7-10-6-8-5-9(15)13(18)12(16)11(8)14(7,2)3-4-17-10/h5,7,10,17-18H,3-4,6H2,1-2H3/t7-,10+,14+/m1/s1.
What are the key properties of (1S,9S,13S)-3,5-dibromo-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-4-ol?
(1S,9S,13S)-3,5-dibromo-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-4-ol has a molecular weight of 375.10 g/mol, XLogP of 3.73, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S,13S)-3,5-dibromo-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-4-ol is sourced from PubChem (CID 11740160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).