2-[(3R,5R)-7-bromo-5-(3-methoxy-2-methylphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid

C19H18BrNO5 — CID 68921316

IUPAC2-[(3R,5R)-7-bromo-5-(3-methoxy-2-methylphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid
SMILESCOc1cccc([C@H]2O[C@H](CC(=O)O)C(=O)Nc3ccc(Br)cc32)c1C
InChIInChI=1S/C19H18BrNO5/c1-10-12(4-3-5-15(10)25-2)18-13-8-11(20)6-7-14(13)21-19(24)16(26-18)9-17(22)23/h3-8,16,18H,9H2,1-2H3,(H,21,24)(H,22,23)/t16-,18-/m1/s1
InChIKeyLKIRKSOYAHVUKR-SJLPKXTDSA-N
MW420.26 g/mol
LogP3.67
Rot. Bonds4

About 2-[(3R,5R)-7-bromo-5-(3-methoxy-2-methylphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid

2-[(3R,5R)-7-bromo-5-(3-methoxy-2-methylphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid (PubChem CID 68921316) has the molecular formula C19H18BrNO5 and a molecular weight of 420.26 g/mol. Its IUPAC name is 2-[(3R,5R)-7-bromo-5-(3-methoxy-2-methylphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,5R)-7-bromo-5-(3-methoxy-2-methylphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid
PubChem CID68921316
Molecular FormulaC19H18BrNO5
Molecular Weight420.26 g/mol
Exact Mass419.04
IUPAC Name2-[(3R,5R)-7-bromo-5-(3-methoxy-2-methylphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid
SMILESCOc1cccc([C@H]2O[C@H](CC(=O)O)C(=O)Nc3ccc(Br)cc32)c1C
InChIInChI=1S/C19H18BrNO5/c1-10-12(4-3-5-15(10)25-2)18-13-8-11(20)6-7-14(13)21-19(24)16(26-18)9-17(22)23/h3-8,16,18H,9H2,1-2H3,(H,21,24)(H,22,23)/t16-,18-/m1/s1
InChIKeyLKIRKSOYAHVUKR-SJLPKXTDSA-N
XLogP3.67
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.26
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3R,5R)-7-chloro-5-(2-ethyl-3-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid
CID 68925077
2-[7-chloro-5-(3-methoxy-2-propan-2-ylphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid
CID 68921458
2-[7-chloro-5-(3-fluoro-2-methylphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid
CID 68919181
2-[7-bromo-1-[(2,4-dimethoxyphenyl)methyl]-5-(3-methoxy-2-methylphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid
CID 68919958
2-[7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-8-(trifluoromethyl)-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid
CID 68917332
2-[5-(2,3-dimethoxyphenyl)-7-fluoro-2-sulfanylidene-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid
CID 87623717
ethyl 2-[5-(2-chloro-3-methoxyphenyl)-2-oxo-7-(trifluoromethyl)-1,5-dihydro-4,1-benzoxazepin-3-yl]acetate
CID 68919536
ethyl 2-[5-(3-methoxy-2-methylphenyl)-2-sulfanylidene-7-(trifluoromethyl)-1,5-dihydro-4,1-benzoxazepin-3-yl]acetate
CID 76602873
ethyl 2-[(3S,5R)-7-chloro-5-(3-ethyl-2-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetate
CID 90844102
2-[6-(3-methoxy-2-methylphenyl)-8-methyl-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid
CID 68919098
2-[9-chloro-5-(2,3-dimethoxyphenyl)-2-sulfanylidene-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid
CID 87623106
2-[(3S,5S)-6-chloro-5-(2,3-dimethoxyphenyl)-2-sulfanylidene-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid
CID 87622624

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5R)-7-bromo-5-(3-methoxy-2-methylphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid?
The IUPAC name of 2-[(3R,5R)-7-bromo-5-(3-methoxy-2-methylphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid (CID 68921316) is 2-[(3R,5R)-7-bromo-5-(3-methoxy-2-methylphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R,5R)-7-bromo-5-(3-methoxy-2-methylphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R,5R)-7-bromo-5-(3-methoxy-2-methylphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid is COc1cccc([C@H]2O[C@H](CC(=O)O)C(=O)Nc3ccc(Br)cc32)c1C.
What is the InChIKey of 2-[(3R,5R)-7-bromo-5-(3-methoxy-2-methylphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid?
The InChIKey is LKIRKSOYAHVUKR-SJLPKXTDSA-N. The full InChI is InChI=1S/C19H18BrNO5/c1-10-12(4-3-5-15(10)25-2)18-13-8-11(20)6-7-14(13)21-19(24)16(26-18)9-17(22)23/h3-8,16,18H,9H2,1-2H3,(H,21,24)(H,22,23)/t16-,18-/m1/s1.
What are the key properties of 2-[(3R,5R)-7-bromo-5-(3-methoxy-2-methylphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid?
2-[(3R,5R)-7-bromo-5-(3-methoxy-2-methylphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid has a molecular weight of 420.26 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,5R)-7-bromo-5-(3-methoxy-2-methylphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid is sourced from PubChem (CID 68921316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).