(2R)-1-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methoxybutan-1-one

C14H18BrNO3 — CID 124872716

IUPAC(2R)-1-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methoxybutan-1-one
SMILESCC[C@@H](OC)C(=O)N1CCOc2ccc(Br)cc2C1
InChIInChI=1S/C14H18BrNO3/c1-3-12(18-2)14(17)16-6-7-19-13-5-4-11(15)8-10(13)9-16/h4-5,8,12H,3,6-7,9H2,1-2H3/t12-/m1/s1
InChIKeyPTMCRDYQQNWHSB-GFCCVEGCSA-N
MW328.21 g/mol
LogP2.60
Rot. Bonds3

About (2R)-1-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methoxybutan-1-one

(2R)-1-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methoxybutan-1-one (PubChem CID 124872716) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is (2R)-1-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methoxybutan-1-one.

Molecular Properties

Compound Name(2R)-1-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methoxybutan-1-one
PubChem CID124872716
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Name(2R)-1-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methoxybutan-1-one
SMILESCC[C@@H](OC)C(=O)N1CCOc2ccc(Br)cc2C1
InChIInChI=1S/C14H18BrNO3/c1-3-12(18-2)14(17)16-6-7-19-13-5-4-11(15)8-10(13)9-16/h4-5,8,12H,3,6-7,9H2,1-2H3/t12-/m1/s1
InChIKeyPTMCRDYQQNWHSB-GFCCVEGCSA-N
XLogP2.60
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2R)-1-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methoxybutan-1-one with MolForge

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Related Compounds

1-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(methylamino)ethanone
CID 122238839
2-amino-1-(7-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
CID 121203488
1-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)cyclopentane-1-carbonitrile
CID 119051970
2-bromo-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
CID 107904804
(2R)-2-chloro-1-(7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
CID 129495142
N-[(2R)-butan-2-yl]-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 129349492
(4-bromo-2-methylphenyl)-[7-(3,4-dimethylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 90877661
4-[(7-bromo-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 122024036
7-bromo-N-pyrimidin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 122140066
7-bromo-4-(2-methoxybutanoyl)-1,3-dihydroquinoxalin-2-one
CID 136518452
2-amino-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pentan-1-one
CID 61219541
ethyl 3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 61068779

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methoxybutan-1-one?
The IUPAC name of (2R)-1-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methoxybutan-1-one (CID 124872716) is (2R)-1-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methoxybutan-1-one.
What is the SMILES notation for (2R)-1-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methoxybutan-1-one?
The canonical SMILES for (2R)-1-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methoxybutan-1-one is CC[C@@H](OC)C(=O)N1CCOc2ccc(Br)cc2C1.
What is the InChIKey of (2R)-1-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methoxybutan-1-one?
The InChIKey is PTMCRDYQQNWHSB-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-3-12(18-2)14(17)16-6-7-19-13-5-4-11(15)8-10(13)9-16/h4-5,8,12H,3,6-7,9H2,1-2H3/t12-/m1/s1.
What are the key properties of (2R)-1-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methoxybutan-1-one?
(2R)-1-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methoxybutan-1-one has a molecular weight of 328.21 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methoxybutan-1-one is sourced from PubChem (CID 124872716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).