(2S)-2-bromo-N-(6-oxo-1,3,4,7,8,12b-hexahydro-[1,4]oxazino[3,4-a][2]benzazepin-7-yl)-3-phenylpropanamide

C22H23BrN2O3 — CID 142644692

IUPAC(2S)-2-bromo-N-(6-oxo-1,3,4,7,8,12b-hexahydro-[1,4]oxazino[3,4-a][2]benzazepin-7-yl)-3-phenylpropanamide
SMILESO=C(NC1Cc2ccccc2C2COCCN2C1=O)[C@@H](Br)Cc1ccccc1
InChIInChI=1S/C22H23BrN2O3/c23-18(12-15-6-2-1-3-7-15)21(26)24-19-13-16-8-4-5-9-17(16)20-14-28-11-10-25(20)22(19)27/h1-9,18-20H,10-14H2,(H,24,26)/t18-,19?,20?/m0/s1
InChIKeyYYBJNPMDZRDTNH-HDYDNRTBSA-N
MW443.34 g/mol
LogP2.63
Rot. Bonds4

About (2S)-2-bromo-N-(6-oxo-1,3,4,7,8,12b-hexahydro-[1,4]oxazino[3,4-a][2]benzazepin-7-yl)-3-phenylpropanamide

(2S)-2-bromo-N-(6-oxo-1,3,4,7,8,12b-hexahydro-[1,4]oxazino[3,4-a][2]benzazepin-7-yl)-3-phenylpropanamide (PubChem CID 142644692) has the molecular formula C22H23BrN2O3 and a molecular weight of 443.34 g/mol. Its IUPAC name is (2S)-2-bromo-N-(6-oxo-1,3,4,7,8,12b-hexahydro-[1,4]oxazino[3,4-a][2]benzazepin-7-yl)-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-bromo-N-(6-oxo-1,3,4,7,8,12b-hexahydro-[1,4]oxazino[3,4-a][2]benzazepin-7-yl)-3-phenylpropanamide
PubChem CID142644692
Molecular FormulaC22H23BrN2O3
Molecular Weight443.34 g/mol
Exact Mass442.09
IUPAC Name(2S)-2-bromo-N-(6-oxo-1,3,4,7,8,12b-hexahydro-[1,4]oxazino[3,4-a][2]benzazepin-7-yl)-3-phenylpropanamide
SMILESO=C(NC1Cc2ccccc2C2COCCN2C1=O)[C@@H](Br)Cc1ccccc1
InChIInChI=1S/C22H23BrN2O3/c23-18(12-15-6-2-1-3-7-15)21(26)24-19-13-16-8-4-5-9-17(16)20-14-28-11-10-25(20)22(19)27/h1-9,18-20H,10-14H2,(H,24,26)/t18-,19?,20?/m0/s1
InChIKeyYYBJNPMDZRDTNH-HDYDNRTBSA-N
XLogP2.63
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.34
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-2-bromo-N-(6-oxo-1,3,4,7,8,12b-hexahydro-[1,4]oxazino[3,4-a][2]benzazepin-7-yl)-3-phenylpropanamide 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

[(2S)-1-oxo-1-[(6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepin-7-yl)amino]-3-phenylpropan-2-yl]sulfanylmethyl 2,2-dimethylpropanoate
CID 142644699
(12bS)-7-[[(2S)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid
CID 58604091
(4R)-7-[[(2R)-2-bromo-3-phenylpropanoyl]amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylic acid
CID 18656844
7-[[(2R)-2-benzoylsulfanyl-3-phenylpropanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid
CID 142661492
(4R,7R,12bS)-4-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-5-oxo-2,3,4,7,8,12b-hexahydro-1H-azepino[2,1-a]isoquinoline-7-carboxylic acid
CID 57190710
(2S)-2-amino-N-(2,3-dihydro-1H-inden-1-yl)-3-phenylpropanamide
CID 61156315
(4S,7S,12bR)-7-[[(2S)-2-[2-(diethylamino)acetyl]sulfanyl-3-phenylpropanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxylic acid
CID 15780387
2-[3-[(2-benzoylsulfanyl-3-phenylpropanoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid
CID 139631503
(2S)-9,12-dioxo-11-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]-1-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-carboxylic acid
CID 22874528
(2R,6R)-2,6-dibenzyl-4-hydroxy-N,N'-bis[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]heptanediamide
CID 59923169
(2R,4S,5S)-5-amino-4-hydroxy-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-phenylhexanamide
CID 70058052
(3S)-1-benzyl-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 118482910

Frequently Asked Questions

What is the IUPAC name of (2S)-2-bromo-N-(6-oxo-1,3,4,7,8,12b-hexahydro-[1,4]oxazino[3,4-a][2]benzazepin-7-yl)-3-phenylpropanamide?
The IUPAC name of (2S)-2-bromo-N-(6-oxo-1,3,4,7,8,12b-hexahydro-[1,4]oxazino[3,4-a][2]benzazepin-7-yl)-3-phenylpropanamide (CID 142644692) is (2S)-2-bromo-N-(6-oxo-1,3,4,7,8,12b-hexahydro-[1,4]oxazino[3,4-a][2]benzazepin-7-yl)-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-bromo-N-(6-oxo-1,3,4,7,8,12b-hexahydro-[1,4]oxazino[3,4-a][2]benzazepin-7-yl)-3-phenylpropanamide?
The canonical SMILES for (2S)-2-bromo-N-(6-oxo-1,3,4,7,8,12b-hexahydro-[1,4]oxazino[3,4-a][2]benzazepin-7-yl)-3-phenylpropanamide is O=C(NC1Cc2ccccc2C2COCCN2C1=O)[C@@H](Br)Cc1ccccc1.
What is the InChIKey of (2S)-2-bromo-N-(6-oxo-1,3,4,7,8,12b-hexahydro-[1,4]oxazino[3,4-a][2]benzazepin-7-yl)-3-phenylpropanamide?
The InChIKey is YYBJNPMDZRDTNH-HDYDNRTBSA-N. The full InChI is InChI=1S/C22H23BrN2O3/c23-18(12-15-6-2-1-3-7-15)21(26)24-19-13-16-8-4-5-9-17(16)20-14-28-11-10-25(20)22(19)27/h1-9,18-20H,10-14H2,(H,24,26)/t18-,19?,20?/m0/s1.
What are the key properties of (2S)-2-bromo-N-(6-oxo-1,3,4,7,8,12b-hexahydro-[1,4]oxazino[3,4-a][2]benzazepin-7-yl)-3-phenylpropanamide?
(2S)-2-bromo-N-(6-oxo-1,3,4,7,8,12b-hexahydro-[1,4]oxazino[3,4-a][2]benzazepin-7-yl)-3-phenylpropanamide has a molecular weight of 443.34 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-bromo-N-(6-oxo-1,3,4,7,8,12b-hexahydro-[1,4]oxazino[3,4-a][2]benzazepin-7-yl)-3-phenylpropanamide is sourced from PubChem (CID 142644692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).