1-[(3aR,6S,7aS)-6-(3-bromophenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2,2-dimethylpropan-1-one

C18H25BrN2O2 — CID 44825505

IUPAC1-[(3aR,6S,7aS)-6-(3-bromophenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2,2-dimethylpropan-1-one
SMILESCN1OC[C@@H]2CN(C(=O)C(C)(C)C)[C@H](c3cccc(Br)c3)C[C@@H]21
InChIInChI=1S/C18H25BrN2O2/c1-18(2,3)17(22)21-10-13-11-23-20(4)15(13)9-16(21)12-6-5-7-14(19)8-12/h5-8,13,15-16H,9-11H2,1-4H3/t13-,15-,16-/m0/s1
InChIKeyARQAPEBDXAFCDN-BPUTZDHNSA-N
MW381.31 g/mol
LogP3.63
Rot. Bonds1

About 1-[(3aR,6S,7aS)-6-(3-bromophenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2,2-dimethylpropan-1-one

1-[(3aR,6S,7aS)-6-(3-bromophenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2,2-dimethylpropan-1-one (PubChem CID 44825505) has the molecular formula C18H25BrN2O2 and a molecular weight of 381.31 g/mol. Its IUPAC name is 1-[(3aR,6S,7aS)-6-(3-bromophenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[(3aR,6S,7aS)-6-(3-bromophenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2,2-dimethylpropan-1-one
PubChem CID44825505
Molecular FormulaC18H25BrN2O2
Molecular Weight381.31 g/mol
Exact Mass380.11
IUPAC Name1-[(3aR,6S,7aS)-6-(3-bromophenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2,2-dimethylpropan-1-one
SMILESCN1OC[C@@H]2CN(C(=O)C(C)(C)C)[C@H](c3cccc(Br)c3)C[C@@H]21
InChIInChI=1S/C18H25BrN2O2/c1-18(2,3)17(22)21-10-13-11-23-20(4)15(13)9-16(21)12-6-5-7-14(19)8-12/h5-8,13,15-16H,9-11H2,1-4H3/t13-,15-,16-/m0/s1
InChIKeyARQAPEBDXAFCDN-BPUTZDHNSA-N
XLogP3.63
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.31
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(3aR,6S,7aS)-6-(3-bromophenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2,2-dimethylpropan-1-one 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 1-[(3aR,6S,7aS)-6-(3-bromophenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[(3aR,6S,7aS)-6-(3-bromophenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2,2-dimethylpropan-1-one (CID 44825505) is 1-[(3aR,6S,7aS)-6-(3-bromophenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[(3aR,6S,7aS)-6-(3-bromophenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[(3aR,6S,7aS)-6-(3-bromophenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2,2-dimethylpropan-1-one is CN1OC[C@@H]2CN(C(=O)C(C)(C)C)[C@H](c3cccc(Br)c3)C[C@@H]21.
What is the InChIKey of 1-[(3aR,6S,7aS)-6-(3-bromophenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2,2-dimethylpropan-1-one?
The InChIKey is ARQAPEBDXAFCDN-BPUTZDHNSA-N. The full InChI is InChI=1S/C18H25BrN2O2/c1-18(2,3)17(22)21-10-13-11-23-20(4)15(13)9-16(21)12-6-5-7-14(19)8-12/h5-8,13,15-16H,9-11H2,1-4H3/t13-,15-,16-/m0/s1.
What are the key properties of 1-[(3aR,6S,7aS)-6-(3-bromophenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2,2-dimethylpropan-1-one?
1-[(3aR,6S,7aS)-6-(3-bromophenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2,2-dimethylpropan-1-one has a molecular weight of 381.31 g/mol, XLogP of 3.63, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6S,7aS)-6-(3-bromophenyl)-1-methyl-3,3a,4,6,7,7a-hexahydro-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 44825505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).