(3R)-3-amino-8-bromo-3,5-dihydro-2H-1,5-benzoxazepin-4-one

C9H9BrN2O2 — CID 131093686

IUPAC(3R)-3-amino-8-bromo-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESN[C@@H]1COc2cc(Br)ccc2NC1=O
InChIInChI=1S/C9H9BrN2O2/c10-5-1-2-7-8(3-5)14-4-6(11)9(13)12-7/h1-3,6H,4,11H2,(H,12,13)/t6-/m1/s1
InChIKeyHPPKSKIYPBDTCY-ZCFIWIBFSA-N
MW257.09 g/mol
LogP1.11
Rot. Bonds

About (3R)-3-amino-8-bromo-3,5-dihydro-2H-1,5-benzoxazepin-4-one

(3R)-3-amino-8-bromo-3,5-dihydro-2H-1,5-benzoxazepin-4-one (PubChem CID 131093686) has the molecular formula C9H9BrN2O2 and a molecular weight of 257.09 g/mol. Its IUPAC name is (3R)-3-amino-8-bromo-3,5-dihydro-2H-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name(3R)-3-amino-8-bromo-3,5-dihydro-2H-1,5-benzoxazepin-4-one
PubChem CID131093686
Molecular FormulaC9H9BrN2O2
Molecular Weight257.09 g/mol
Exact Mass255.98
IUPAC Name(3R)-3-amino-8-bromo-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESN[C@@H]1COc2cc(Br)ccc2NC1=O
InChIInChI=1S/C9H9BrN2O2/c10-5-1-2-7-8(3-5)14-4-6(11)9(13)12-7/h1-3,6H,4,11H2,(H,12,13)/t6-/m1/s1
InChIKeyHPPKSKIYPBDTCY-ZCFIWIBFSA-N
XLogP1.11
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.09
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-6-bromo-2,3-dihydrochromen-4-one
CID 71390958
4-amino-9-hydroxy-2,3,4,6-tetrahydro-1,6-benzoxazocin-5-one
CID 117246887
3-amino-8-bromo-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 135309092
4-amino-9-fluoro-2,3,4,6-tetrahydro-1,6-benzoxazocin-5-one
CID 117246884
(3S)-3-amino-8-bromo-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride
CID 135309087
ethyl 2-(7-bromo-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetate
CID 118599776
ethyl 2-(7-bromo-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetate;hydrochloride
CID 170917114
7-bromo-3-phenyl-3,4-dihydro-1H-quinoxalin-2-one
CID 79290898
(3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-8-carboxylic acid
CID 94976840
7-bromo-3,4-dihydro-2H-1,4-benzoxazine;hydrochloride
CID 56965755
(3S)-5-bromo-3-hydroxy-1,3-dihydroindol-2-one
CID 714172
3-(4-aminopiperidin-1-yl)-5-bromo-1,3-dihydroindol-2-one
CID 43130809

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-8-bromo-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The IUPAC name of (3R)-3-amino-8-bromo-3,5-dihydro-2H-1,5-benzoxazepin-4-one (CID 131093686) is (3R)-3-amino-8-bromo-3,5-dihydro-2H-1,5-benzoxazepin-4-one.
What is the SMILES notation for (3R)-3-amino-8-bromo-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The canonical SMILES for (3R)-3-amino-8-bromo-3,5-dihydro-2H-1,5-benzoxazepin-4-one is N[C@@H]1COc2cc(Br)ccc2NC1=O.
What is the InChIKey of (3R)-3-amino-8-bromo-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The InChIKey is HPPKSKIYPBDTCY-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H9BrN2O2/c10-5-1-2-7-8(3-5)14-4-6(11)9(13)12-7/h1-3,6H,4,11H2,(H,12,13)/t6-/m1/s1.
What are the key properties of (3R)-3-amino-8-bromo-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
(3R)-3-amino-8-bromo-3,5-dihydro-2H-1,5-benzoxazepin-4-one has a molecular weight of 257.09 g/mol, XLogP of 1.11, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-8-bromo-3,5-dihydro-2H-1,5-benzoxazepin-4-one is sourced from PubChem (CID 131093686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).