(1R,5S,6S)-7,7-dibromo-2-[(4-methoxyphenyl)methyl]-1,5-dimethyl-2-azabicyclo[4.1.0]heptan-3-one

C16H19Br2NO2 — CID 11732485

IUPAC(1R,5S,6S)-7,7-dibromo-2-[(4-methoxyphenyl)methyl]-1,5-dimethyl-2-azabicyclo[4.1.0]heptan-3-one
SMILESCOc1ccc(CN2C(=O)C[C@H](C)[C@@H]3C(Br)(Br)[C@@]32C)cc1
InChIInChI=1S/C16H19Br2NO2/c1-10-8-13(20)19(15(2)14(10)16(15,17)18)9-11-4-6-12(21-3)7-5-11/h4-7,10,14H,8-9H2,1-3H3/t10-,14-,15+/m0/s1
InChIKeyHUJVHLAFQAKZQI-NZVBXONLSA-N
MW417.14 g/mol
LogP3.94
Rot. Bonds3

About (1R,5S,6S)-7,7-dibromo-2-[(4-methoxyphenyl)methyl]-1,5-dimethyl-2-azabicyclo[4.1.0]heptan-3-one

(1R,5S,6S)-7,7-dibromo-2-[(4-methoxyphenyl)methyl]-1,5-dimethyl-2-azabicyclo[4.1.0]heptan-3-one (PubChem CID 11732485) has the molecular formula C16H19Br2NO2 and a molecular weight of 417.14 g/mol. Its IUPAC name is (1R,5S,6S)-7,7-dibromo-2-[(4-methoxyphenyl)methyl]-1,5-dimethyl-2-azabicyclo[4.1.0]heptan-3-one.

Molecular Properties

Compound Name(1R,5S,6S)-7,7-dibromo-2-[(4-methoxyphenyl)methyl]-1,5-dimethyl-2-azabicyclo[4.1.0]heptan-3-one
PubChem CID11732485
Molecular FormulaC16H19Br2NO2
Molecular Weight417.14 g/mol
Exact Mass414.98
IUPAC Name(1R,5S,6S)-7,7-dibromo-2-[(4-methoxyphenyl)methyl]-1,5-dimethyl-2-azabicyclo[4.1.0]heptan-3-one
SMILESCOc1ccc(CN2C(=O)C[C@H](C)[C@@H]3C(Br)(Br)[C@@]32C)cc1
InChIInChI=1S/C16H19Br2NO2/c1-10-8-13(20)19(15(2)14(10)16(15,17)18)9-11-4-6-12(21-3)7-5-11/h4-7,10,14H,8-9H2,1-3H3/t10-,14-,15+/m0/s1
InChIKeyHUJVHLAFQAKZQI-NZVBXONLSA-N
XLogP3.94
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.14
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (1R,5S,6S)-7,7-dibromo-2-[(4-methoxyphenyl)methyl]-1,5-dimethyl-2-azabicyclo[4.1.0]heptan-3-one with MolForge

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Related Compounds

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6-ethyl-1-[(4-methoxyphenyl)methyl]-6-methylpiperazine-2,5-dione
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CID 90359356
tert-butyl 1-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylate
CID 10827429
4-(aminomethyl)-3-[(4-methoxyphenyl)methyl]-4-methyl-1,3-oxazolidin-2-one
CID 115064445
2-[(2R)-1-[(4-methoxyphenyl)methyl]-4-oxoazetidin-2-yl]acetaldehyde
CID 14543427
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Frequently Asked Questions

What is the IUPAC name of (1R,5S,6S)-7,7-dibromo-2-[(4-methoxyphenyl)methyl]-1,5-dimethyl-2-azabicyclo[4.1.0]heptan-3-one?
The IUPAC name of (1R,5S,6S)-7,7-dibromo-2-[(4-methoxyphenyl)methyl]-1,5-dimethyl-2-azabicyclo[4.1.0]heptan-3-one (CID 11732485) is (1R,5S,6S)-7,7-dibromo-2-[(4-methoxyphenyl)methyl]-1,5-dimethyl-2-azabicyclo[4.1.0]heptan-3-one.
What is the SMILES notation for (1R,5S,6S)-7,7-dibromo-2-[(4-methoxyphenyl)methyl]-1,5-dimethyl-2-azabicyclo[4.1.0]heptan-3-one?
The canonical SMILES for (1R,5S,6S)-7,7-dibromo-2-[(4-methoxyphenyl)methyl]-1,5-dimethyl-2-azabicyclo[4.1.0]heptan-3-one is COc1ccc(CN2C(=O)C[C@H](C)[C@@H]3C(Br)(Br)[C@@]32C)cc1.
What is the InChIKey of (1R,5S,6S)-7,7-dibromo-2-[(4-methoxyphenyl)methyl]-1,5-dimethyl-2-azabicyclo[4.1.0]heptan-3-one?
The InChIKey is HUJVHLAFQAKZQI-NZVBXONLSA-N. The full InChI is InChI=1S/C16H19Br2NO2/c1-10-8-13(20)19(15(2)14(10)16(15,17)18)9-11-4-6-12(21-3)7-5-11/h4-7,10,14H,8-9H2,1-3H3/t10-,14-,15+/m0/s1.
What are the key properties of (1R,5S,6S)-7,7-dibromo-2-[(4-methoxyphenyl)methyl]-1,5-dimethyl-2-azabicyclo[4.1.0]heptan-3-one?
(1R,5S,6S)-7,7-dibromo-2-[(4-methoxyphenyl)methyl]-1,5-dimethyl-2-azabicyclo[4.1.0]heptan-3-one has a molecular weight of 417.14 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6S)-7,7-dibromo-2-[(4-methoxyphenyl)methyl]-1,5-dimethyl-2-azabicyclo[4.1.0]heptan-3-one is sourced from PubChem (CID 11732485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).