(1R,3R,4R,5R)-4-bromo-6-(4-methoxyphenyl)-3-phenyl-2,6-diazabicyclo[3.2.0]heptan-7-one

C18H17BrN2O2 — CID 102339314

IUPAC(1R,3R,4R,5R)-4-bromo-6-(4-methoxyphenyl)-3-phenyl-2,6-diazabicyclo[3.2.0]heptan-7-one
SMILESCOc1ccc(N2C(=O)[C@@H]3N[C@H](c4ccccc4)[C@@H](Br)[C@@H]32)cc1
InChIInChI=1S/C18H17BrN2O2/c1-23-13-9-7-12(8-10-13)21-17-14(19)15(20-16(17)18(21)22)11-5-3-2-4-6-11/h2-10,14-17,20H,1H3/t14-,15-,16-,17+/m1/s1
InChIKeyICEZXJJRCRETJA-VQHPVUNQSA-N
MW373.25 g/mol
LogP2.89
Rot. Bonds3

About (1R,3R,4R,5R)-4-bromo-6-(4-methoxyphenyl)-3-phenyl-2,6-diazabicyclo[3.2.0]heptan-7-one

(1R,3R,4R,5R)-4-bromo-6-(4-methoxyphenyl)-3-phenyl-2,6-diazabicyclo[3.2.0]heptan-7-one (PubChem CID 102339314) has the molecular formula C18H17BrN2O2 and a molecular weight of 373.25 g/mol. Its IUPAC name is (1R,3R,4R,5R)-4-bromo-6-(4-methoxyphenyl)-3-phenyl-2,6-diazabicyclo[3.2.0]heptan-7-one.

Molecular Properties

Compound Name(1R,3R,4R,5R)-4-bromo-6-(4-methoxyphenyl)-3-phenyl-2,6-diazabicyclo[3.2.0]heptan-7-one
PubChem CID102339314
Molecular FormulaC18H17BrN2O2
Molecular Weight373.25 g/mol
Exact Mass372.05
IUPAC Name(1R,3R,4R,5R)-4-bromo-6-(4-methoxyphenyl)-3-phenyl-2,6-diazabicyclo[3.2.0]heptan-7-one
SMILESCOc1ccc(N2C(=O)[C@@H]3N[C@H](c4ccccc4)[C@@H](Br)[C@@H]32)cc1
InChIInChI=1S/C18H17BrN2O2/c1-23-13-9-7-12(8-10-13)21-17-14(19)15(20-16(17)18(21)22)11-5-3-2-4-6-11/h2-10,14-17,20H,1H3/t14-,15-,16-,17+/m1/s1
InChIKeyICEZXJJRCRETJA-VQHPVUNQSA-N
XLogP2.89
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.25
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,3R,4R,5R)-4-bromo-6-(4-methoxyphenyl)-3-phenyl-2,6-diazabicyclo[3.2.0]heptan-7-one with MolForge

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

Launch Full Analysis

Related Compounds

(2R,3R,5S,6S)-2,6-bis(4-methoxyphenyl)-3,5-diphenylpiperidin-4-one
CID 40806325
(3R,4S)-1,4-bis(4-methoxyphenyl)-3-phenylazetidin-2-one
CID 101388237
(3R,4S)-3-methoxy-4-[(2S,3R)-3-methoxy-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-1-(4-methoxyphenyl)azetidin-2-one
CID 102496056
(4S)-1-(4-methoxyphenyl)-4-phenylazetidin-2-one
CID 10354907
(3R,4R)-1-(4-methoxyphenyl)-4-phenyl-3-propan-2-ylazetidin-2-one
CID 13219690
(3S,4R)-3-ethenyl-1-(4-methoxyphenyl)-4-phenylazetidin-2-one
CID 14068192
(1S,2R,4S,5R,6R)-5-iodo-7-(4-methoxyphenyl)-2-methyl-4-phenyl-3-oxa-7-azabicyclo[4.2.0]octan-8-one
CID 10003837
3-amino-4-(4-methoxyphenyl)-1-phenylazetidin-2-one
CID 12545415
(3S,4S)-4-cyclohexyl-3-hydroxy-1-(4-methoxyphenyl)azetidin-2-one
CID 11054921
2-(4-methoxyphenyl)-3-methyl-5-phenylimidazolidin-4-one
CID 14584879
(3aR,4R,7R,7aR)-2-(4-methoxyphenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 124775903
(3R,4S)-3-[(Z)-2-methoxyethenyl]-1-(4-methoxyphenyl)-4-phenylazetidin-2-one
CID 102251895

Frequently Asked Questions

What is the IUPAC name of (1R,3R,4R,5R)-4-bromo-6-(4-methoxyphenyl)-3-phenyl-2,6-diazabicyclo[3.2.0]heptan-7-one?
The IUPAC name of (1R,3R,4R,5R)-4-bromo-6-(4-methoxyphenyl)-3-phenyl-2,6-diazabicyclo[3.2.0]heptan-7-one (CID 102339314) is (1R,3R,4R,5R)-4-bromo-6-(4-methoxyphenyl)-3-phenyl-2,6-diazabicyclo[3.2.0]heptan-7-one.
What is the SMILES notation for (1R,3R,4R,5R)-4-bromo-6-(4-methoxyphenyl)-3-phenyl-2,6-diazabicyclo[3.2.0]heptan-7-one?
The canonical SMILES for (1R,3R,4R,5R)-4-bromo-6-(4-methoxyphenyl)-3-phenyl-2,6-diazabicyclo[3.2.0]heptan-7-one is COc1ccc(N2C(=O)[C@@H]3N[C@H](c4ccccc4)[C@@H](Br)[C@@H]32)cc1.
What is the InChIKey of (1R,3R,4R,5R)-4-bromo-6-(4-methoxyphenyl)-3-phenyl-2,6-diazabicyclo[3.2.0]heptan-7-one?
The InChIKey is ICEZXJJRCRETJA-VQHPVUNQSA-N. The full InChI is InChI=1S/C18H17BrN2O2/c1-23-13-9-7-12(8-10-13)21-17-14(19)15(20-16(17)18(21)22)11-5-3-2-4-6-11/h2-10,14-17,20H,1H3/t14-,15-,16-,17+/m1/s1.
What are the key properties of (1R,3R,4R,5R)-4-bromo-6-(4-methoxyphenyl)-3-phenyl-2,6-diazabicyclo[3.2.0]heptan-7-one?
(1R,3R,4R,5R)-4-bromo-6-(4-methoxyphenyl)-3-phenyl-2,6-diazabicyclo[3.2.0]heptan-7-one has a molecular weight of 373.25 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4R,5R)-4-bromo-6-(4-methoxyphenyl)-3-phenyl-2,6-diazabicyclo[3.2.0]heptan-7-one is sourced from PubChem (CID 102339314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).