(11S,16R)-3-bromo-6,10,14-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylic acid

C15H18BrN3O2 — CID 69468778

IUPAC(11S,16R)-3-bromo-6,10,14-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylic acid
SMILESO=C(O)N1CC[C@H]2[C@@H](C1)c1cc(Br)cc3c1N2CCCN3
InChIInChI=1S/C15H18BrN3O2/c16-9-6-10-11-8-18(15(20)21)5-2-13(11)19-4-1-3-17-12(7-9)14(10)19/h6-7,11,13,17H,1-5,8H2,(H,20,21)/t11-,13-/m0/s1
InChIKeyDDURJRHJCDGBBM-AAEUAGOBSA-N
MW352.23 g/mol
LogP2.92
Rot. Bonds

About (11S,16R)-3-bromo-6,10,14-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylic acid

(11S,16R)-3-bromo-6,10,14-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylic acid (PubChem CID 69468778) has the molecular formula C15H18BrN3O2 and a molecular weight of 352.23 g/mol. Its IUPAC name is (11S,16R)-3-bromo-6,10,14-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylic acid.

Molecular Properties

Compound Name(11S,16R)-3-bromo-6,10,14-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylic acid
PubChem CID69468778
Molecular FormulaC15H18BrN3O2
Molecular Weight352.23 g/mol
Exact Mass351.06
IUPAC Name(11S,16R)-3-bromo-6,10,14-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylic acid
SMILESO=C(O)N1CC[C@H]2[C@@H](C1)c1cc(Br)cc3c1N2CCCN3
InChIInChI=1S/C15H18BrN3O2/c16-9-6-10-11-8-18(15(20)21)5-2-13(11)19-4-1-3-17-12(7-9)14(10)19/h6-7,11,13,17H,1-5,8H2,(H,20,21)/t11-,13-/m0/s1
InChIKeyDDURJRHJCDGBBM-AAEUAGOBSA-N
XLogP2.92
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (11S,16R)-3-bromo-6,10,14-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11S,16R)-3-bromo-6,10,14-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylic acid?
The IUPAC name of (11S,16R)-3-bromo-6,10,14-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylic acid (CID 69468778) is (11S,16R)-3-bromo-6,10,14-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylic acid.
What is the SMILES notation for (11S,16R)-3-bromo-6,10,14-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylic acid?
The canonical SMILES for (11S,16R)-3-bromo-6,10,14-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylic acid is O=C(O)N1CC[C@H]2[C@@H](C1)c1cc(Br)cc3c1N2CCCN3.
What is the InChIKey of (11S,16R)-3-bromo-6,10,14-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylic acid?
The InChIKey is DDURJRHJCDGBBM-AAEUAGOBSA-N. The full InChI is InChI=1S/C15H18BrN3O2/c16-9-6-10-11-8-18(15(20)21)5-2-13(11)19-4-1-3-17-12(7-9)14(10)19/h6-7,11,13,17H,1-5,8H2,(H,20,21)/t11-,13-/m0/s1.
What are the key properties of (11S,16R)-3-bromo-6,10,14-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylic acid?
(11S,16R)-3-bromo-6,10,14-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylic acid has a molecular weight of 352.23 g/mol, XLogP of 2.92, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,16R)-3-bromo-6,10,14-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylic acid is sourced from PubChem (CID 69468778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).