(5S,9R)-13-bromo-4-methyl-4,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraen-9-ol

C16H19BrN2O — CID 10019829

IUPAC(5S,9R)-13-bromo-4-methyl-4,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraen-9-ol
SMILESCN1CCc2c3n(c4cc(Br)ccc24)[C@H](O)CCC[C@@H]31
InChIInChI=1S/C16H19BrN2O/c1-18-8-7-12-11-6-5-10(17)9-14(11)19-15(20)4-2-3-13(18)16(12)19/h5-6,9,13,15,20H,2-4,7-8H2,1H3/t13-,15+/m0/s1
InChIKeySEKCREXSGCGPFK-DZGCQCFKSA-N
MW335.25 g/mol
LogP3.61
Rot. Bonds

About (5S,9R)-13-bromo-4-methyl-4,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraen-9-ol

(5S,9R)-13-bromo-4-methyl-4,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraen-9-ol (PubChem CID 10019829) has the molecular formula C16H19BrN2O and a molecular weight of 335.25 g/mol. Its IUPAC name is (5S,9R)-13-bromo-4-methyl-4,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraen-9-ol.

Molecular Properties

Compound Name(5S,9R)-13-bromo-4-methyl-4,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraen-9-ol
PubChem CID10019829
Molecular FormulaC16H19BrN2O
Molecular Weight335.25 g/mol
Exact Mass334.07
IUPAC Name(5S,9R)-13-bromo-4-methyl-4,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraen-9-ol
SMILESCN1CCc2c3n(c4cc(Br)ccc24)[C@H](O)CCC[C@@H]31
InChIInChI=1S/C16H19BrN2O/c1-18-8-7-12-11-6-5-10(17)9-14(11)19-15(20)4-2-3-13(18)16(12)19/h5-6,9,13,15,20H,2-4,7-8H2,1H3/t13-,15+/m0/s1
InChIKeySEKCREXSGCGPFK-DZGCQCFKSA-N
XLogP3.61
TPSA28.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.25
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (5S,9R)-13-bromo-4-methyl-4,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraen-9-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,9R)-13-bromo-4-methyl-4,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraen-9-ol?
The IUPAC name of (5S,9R)-13-bromo-4-methyl-4,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraen-9-ol (CID 10019829) is (5S,9R)-13-bromo-4-methyl-4,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraen-9-ol.
What is the SMILES notation for (5S,9R)-13-bromo-4-methyl-4,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraen-9-ol?
The canonical SMILES for (5S,9R)-13-bromo-4-methyl-4,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraen-9-ol is CN1CCc2c3n(c4cc(Br)ccc24)[C@H](O)CCC[C@@H]31.
What is the InChIKey of (5S,9R)-13-bromo-4-methyl-4,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraen-9-ol?
The InChIKey is SEKCREXSGCGPFK-DZGCQCFKSA-N. The full InChI is InChI=1S/C16H19BrN2O/c1-18-8-7-12-11-6-5-10(17)9-14(11)19-15(20)4-2-3-13(18)16(12)19/h5-6,9,13,15,20H,2-4,7-8H2,1H3/t13-,15+/m0/s1.
What are the key properties of (5S,9R)-13-bromo-4-methyl-4,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraen-9-ol?
(5S,9R)-13-bromo-4-methyl-4,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraen-9-ol has a molecular weight of 335.25 g/mol, XLogP of 3.61, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,9R)-13-bromo-4-methyl-4,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraen-9-ol is sourced from PubChem (CID 10019829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).