(5S)-13-bromo-4-methyl-4,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),8,11(16),12,14-pentaene

C16H17BrN2 — CID 10041502

IUPAC(5S)-13-bromo-4-methyl-4,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),8,11(16),12,14-pentaene
SMILESCN1CCc2c3n(c4cc(Br)ccc24)C=CCC[C@@H]31
InChIInChI=1S/C16H17BrN2/c1-18-9-7-13-12-6-5-11(17)10-15(12)19-8-3-2-4-14(18)16(13)19/h3,5-6,8,10,14H,2,4,7,9H2,1H3/t14-/m0/s1
InChIKeyIGXMRBGOOHQACP-AWEZNQCLSA-N
MW317.23 g/mol
LogP4.20
Rot. Bonds

About (5S)-13-bromo-4-methyl-4,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),8,11(16),12,14-pentaene

(5S)-13-bromo-4-methyl-4,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),8,11(16),12,14-pentaene (PubChem CID 10041502) has the molecular formula C16H17BrN2 and a molecular weight of 317.23 g/mol. Its IUPAC name is (5S)-13-bromo-4-methyl-4,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),8,11(16),12,14-pentaene.

Molecular Properties

Compound Name(5S)-13-bromo-4-methyl-4,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),8,11(16),12,14-pentaene
PubChem CID10041502
Molecular FormulaC16H17BrN2
Molecular Weight317.23 g/mol
Exact Mass316.06
IUPAC Name(5S)-13-bromo-4-methyl-4,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),8,11(16),12,14-pentaene
SMILESCN1CCc2c3n(c4cc(Br)ccc24)C=CCC[C@@H]31
InChIInChI=1S/C16H17BrN2/c1-18-9-7-13-12-6-5-11(17)10-15(12)19-8-3-2-4-14(18)16(13)19/h3,5-6,8,10,14H,2,4,7,9H2,1H3/t14-/m0/s1
InChIKeyIGXMRBGOOHQACP-AWEZNQCLSA-N
XLogP4.20
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.23
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (5S)-13-bromo-4-methyl-4,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),8,11(16),12,14-pentaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5S)-13-bromo-4-methyl-4,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),8,11(16),12,14-pentaene?
The IUPAC name of (5S)-13-bromo-4-methyl-4,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),8,11(16),12,14-pentaene (CID 10041502) is (5S)-13-bromo-4-methyl-4,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),8,11(16),12,14-pentaene.
What is the SMILES notation for (5S)-13-bromo-4-methyl-4,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),8,11(16),12,14-pentaene?
The canonical SMILES for (5S)-13-bromo-4-methyl-4,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),8,11(16),12,14-pentaene is CN1CCc2c3n(c4cc(Br)ccc24)C=CCC[C@@H]31.
What is the InChIKey of (5S)-13-bromo-4-methyl-4,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),8,11(16),12,14-pentaene?
The InChIKey is IGXMRBGOOHQACP-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H17BrN2/c1-18-9-7-13-12-6-5-11(17)10-15(12)19-8-3-2-4-14(18)16(13)19/h3,5-6,8,10,14H,2,4,7,9H2,1H3/t14-/m0/s1.
What are the key properties of (5S)-13-bromo-4-methyl-4,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),8,11(16),12,14-pentaene?
(5S)-13-bromo-4-methyl-4,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),8,11(16),12,14-pentaene has a molecular weight of 317.23 g/mol, XLogP of 4.20, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-13-bromo-4-methyl-4,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),8,11(16),12,14-pentaene is sourced from PubChem (CID 10041502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).