(3aS,10bR)-7-bromo-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylic acid

C13H14BrNO3 — CID 67167104

IUPAC(3aS,10bR)-7-bromo-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylic acid
SMILESO=C(O)N1C[C@H]2CCOc3c(Br)cccc3[C@@H]2C1
InChIInChI=1S/C13H14BrNO3/c14-11-3-1-2-9-10-7-15(13(16)17)6-8(10)4-5-18-12(9)11/h1-3,8,10H,4-7H2,(H,16,17)/t8-,10-/m1/s1
InChIKeyRZIUMCWRBHYMSI-PSASIEDQSA-N
MW312.16 g/mol
LogP2.92
Rot. Bonds

About (3aS,10bR)-7-bromo-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylic acid

(3aS,10bR)-7-bromo-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylic acid (PubChem CID 67167104) has the molecular formula C13H14BrNO3 and a molecular weight of 312.16 g/mol. Its IUPAC name is (3aS,10bR)-7-bromo-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name(3aS,10bR)-7-bromo-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylic acid
PubChem CID67167104
Molecular FormulaC13H14BrNO3
Molecular Weight312.16 g/mol
Exact Mass311.02
IUPAC Name(3aS,10bR)-7-bromo-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylic acid
SMILESO=C(O)N1C[C@H]2CCOc3c(Br)cccc3[C@@H]2C1
InChIInChI=1S/C13H14BrNO3/c14-11-3-1-2-9-10-7-15(13(16)17)6-8(10)4-5-18-12(9)11/h1-3,8,10H,4-7H2,(H,16,17)/t8-,10-/m1/s1
InChIKeyRZIUMCWRBHYMSI-PSASIEDQSA-N
XLogP2.92
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.16
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3aS,10bR)-7-bromo-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylic acid 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 (3aS,10bR)-7-bromo-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylic acid?
The IUPAC name of (3aS,10bR)-7-bromo-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylic acid (CID 67167104) is (3aS,10bR)-7-bromo-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylic acid.
What is the SMILES notation for (3aS,10bR)-7-bromo-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylic acid?
The canonical SMILES for (3aS,10bR)-7-bromo-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylic acid is O=C(O)N1C[C@H]2CCOc3c(Br)cccc3[C@@H]2C1.
What is the InChIKey of (3aS,10bR)-7-bromo-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylic acid?
The InChIKey is RZIUMCWRBHYMSI-PSASIEDQSA-N. The full InChI is InChI=1S/C13H14BrNO3/c14-11-3-1-2-9-10-7-15(13(16)17)6-8(10)4-5-18-12(9)11/h1-3,8,10H,4-7H2,(H,16,17)/t8-,10-/m1/s1.
What are the key properties of (3aS,10bR)-7-bromo-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylic acid?
(3aS,10bR)-7-bromo-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylic acid has a molecular weight of 312.16 g/mol, XLogP of 2.92, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,10bR)-7-bromo-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylic acid is sourced from PubChem (CID 67167104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).