N-[(1R)-1-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]-2,2,2-trichloroethyl]-2-bromobenzamide

C19H24BrCl3N2O2 — CID 26917539

IUPACN-[(1R)-1-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]-2,2,2-trichloroethyl]-2-bromobenzamide
SMILESO=C(N[C@H](OC[C@H]1CCCN2CCCC[C@@H]12)C(Cl)(Cl)Cl)c1ccccc1Br
InChIInChI=1S/C19H24BrCl3N2O2/c20-15-8-2-1-7-14(15)17(26)24-18(19(21,22)23)27-12-13-6-5-11-25-10-4-3-9-16(13)25/h1-2,7-8,13,16,18H,3-6,9-12H2,(H,24,26)/t13-,16+,18-/m1/s1
InChIKeyNHOWDDFUHDJVCH-RPVQJOFSSA-N
MW498.68 g/mol
LogP5.16
Rot. Bonds5

About N-[(1R)-1-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]-2,2,2-trichloroethyl]-2-bromobenzamide

N-[(1R)-1-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]-2,2,2-trichloroethyl]-2-bromobenzamide (PubChem CID 26917539) has the molecular formula C19H24BrCl3N2O2 and a molecular weight of 498.68 g/mol. Its IUPAC name is N-[(1R)-1-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]-2,2,2-trichloroethyl]-2-bromobenzamide.

Molecular Properties

Compound NameN-[(1R)-1-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]-2,2,2-trichloroethyl]-2-bromobenzamide
PubChem CID26917539
Molecular FormulaC19H24BrCl3N2O2
Molecular Weight498.68 g/mol
Exact Mass496.01
IUPAC NameN-[(1R)-1-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]-2,2,2-trichloroethyl]-2-bromobenzamide
SMILESO=C(N[C@H](OC[C@H]1CCCN2CCCC[C@@H]12)C(Cl)(Cl)Cl)c1ccccc1Br
InChIInChI=1S/C19H24BrCl3N2O2/c20-15-8-2-1-7-14(15)17(26)24-18(19(21,22)23)27-12-13-6-5-11-25-10-4-3-9-16(13)25/h1-2,7-8,13,16,18H,3-6,9-12H2,(H,24,26)/t13-,16+,18-/m1/s1
InChIKeyNHOWDDFUHDJVCH-RPVQJOFSSA-N
XLogP5.16
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.68
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-[(1R)-1-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]-2,2,2-trichloroethyl]-2-bromobenzamide 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 N-[(1R)-1-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]-2,2,2-trichloroethyl]-2-bromobenzamide?
The IUPAC name of N-[(1R)-1-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]-2,2,2-trichloroethyl]-2-bromobenzamide (CID 26917539) is N-[(1R)-1-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]-2,2,2-trichloroethyl]-2-bromobenzamide.
What is the SMILES notation for N-[(1R)-1-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]-2,2,2-trichloroethyl]-2-bromobenzamide?
The canonical SMILES for N-[(1R)-1-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]-2,2,2-trichloroethyl]-2-bromobenzamide is O=C(N[C@H](OC[C@H]1CCCN2CCCC[C@@H]12)C(Cl)(Cl)Cl)c1ccccc1Br.
What is the InChIKey of N-[(1R)-1-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]-2,2,2-trichloroethyl]-2-bromobenzamide?
The InChIKey is NHOWDDFUHDJVCH-RPVQJOFSSA-N. The full InChI is InChI=1S/C19H24BrCl3N2O2/c20-15-8-2-1-7-14(15)17(26)24-18(19(21,22)23)27-12-13-6-5-11-25-10-4-3-9-16(13)25/h1-2,7-8,13,16,18H,3-6,9-12H2,(H,24,26)/t13-,16+,18-/m1/s1.
What are the key properties of N-[(1R)-1-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]-2,2,2-trichloroethyl]-2-bromobenzamide?
N-[(1R)-1-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]-2,2,2-trichloroethyl]-2-bromobenzamide has a molecular weight of 498.68 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxy]-2,2,2-trichloroethyl]-2-bromobenzamide is sourced from PubChem (CID 26917539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).