5-[7-chloro-5-(4-hydroxy-2-methoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-4-methylpentanoic acid

C22H24ClNO6 — CID 22903454

IUPAC5-[7-chloro-5-(4-hydroxy-2-methoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-4-methylpentanoic acid
SMILESCOc1cc(O)ccc1C1OCC(=O)N(CC(C)CCC(=O)O)c2ccc(Cl)cc21
InChIInChI=1S/C22H24ClNO6/c1-13(3-8-21(27)28)11-24-18-7-4-14(23)9-17(18)22(30-12-20(24)26)16-6-5-15(25)10-19(16)29-2/h4-7,9-10,13,22,25H,3,8,11-12H2,1-2H3,(H,27,28)
InChIKeyJBMORGVQFADUCP-UHFFFAOYSA-N
MW433.89 g/mol
LogP4.01
Rot. Bonds7

About 5-[7-chloro-5-(4-hydroxy-2-methoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-4-methylpentanoic acid

5-[7-chloro-5-(4-hydroxy-2-methoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-4-methylpentanoic acid (PubChem CID 22903454) has the molecular formula C22H24ClNO6 and a molecular weight of 433.89 g/mol. Its IUPAC name is 5-[7-chloro-5-(4-hydroxy-2-methoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-4-methylpentanoic acid.

Molecular Properties

Compound Name5-[7-chloro-5-(4-hydroxy-2-methoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-4-methylpentanoic acid
PubChem CID22903454
Molecular FormulaC22H24ClNO6
Molecular Weight433.89 g/mol
Exact Mass433.13
IUPAC Name5-[7-chloro-5-(4-hydroxy-2-methoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-4-methylpentanoic acid
SMILESCOc1cc(O)ccc1C1OCC(=O)N(CC(C)CCC(=O)O)c2ccc(Cl)cc21
InChIInChI=1S/C22H24ClNO6/c1-13(3-8-21(27)28)11-24-18-7-4-14(23)9-17(18)22(30-12-20(24)26)16-6-5-15(25)10-19(16)29-2/h4-7,9-10,13,22,25H,3,8,11-12H2,1-2H3,(H,27,28)
InChIKeyJBMORGVQFADUCP-UHFFFAOYSA-N
XLogP4.01
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.89
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-4-methylpentanoic acid
CID 22903456
2-[(3R,5S)-7-chloro-5-(2,4-dimethoxyphenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid
CID 24969165
(5S)-7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-5-(2-hydroxy-3-methoxyphenyl)-5H-4,1-benzoxazepin-2-one
CID 143456052
7-chloro-1-(2,2-dimethylpropyl)-5-(4-methoxynaphthalen-1-yl)-5H-4,1-benzoxazepin-2-one
CID 67661167
1-[(4-butan-2-yl-2-methoxyphenyl)methyl]-7-chloro-5-(2,3-diethoxyphenyl)-5H-4,1-benzoxazepin-2-one;formic acid;propane
CID 143455507
(5S)-7-chloro-5-(2,3-dimethoxycyclohexa-1,3,4,5-tetraen-1-yl)-1-(3-hydroxy-2,2-dimethylpropyl)-5H-4,1-benzoxazepin-2-one
CID 142103216
8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine;2-[1-(3-hydroxybutanoyl)piperidin-4-yl]acetic acid
CID 143456248
ethyl 1-[2-[13-chloro-2-(2,2-dimethylpropyl)-10-(2-methoxyphenyl)-3,5-dioxo-9-oxa-2,6-diazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-6-yl]acetyl]piperidine-3-carboxylate
CID 177382722
2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid
CID 68919127
3-[8-chloro-6-(2,3-dimethoxyphenyl)-1,2-dimethyl-4,6-dihydroimidazo[1,2-a][4,1]benzoxazepin-4-yl]propanoic acid
CID 68922477
2-[(5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid
CID 70036534
3-butylheptanoic acid;8-chloro-6-(3-ethyl-2-methoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine;3-methylbutan-2-one
CID 143456308

Frequently Asked Questions

What is the IUPAC name of 5-[7-chloro-5-(4-hydroxy-2-methoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-4-methylpentanoic acid?
The IUPAC name of 5-[7-chloro-5-(4-hydroxy-2-methoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-4-methylpentanoic acid (CID 22903454) is 5-[7-chloro-5-(4-hydroxy-2-methoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-4-methylpentanoic acid.
What is the SMILES notation for 5-[7-chloro-5-(4-hydroxy-2-methoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-4-methylpentanoic acid?
The canonical SMILES for 5-[7-chloro-5-(4-hydroxy-2-methoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-4-methylpentanoic acid is COc1cc(O)ccc1C1OCC(=O)N(CC(C)CCC(=O)O)c2ccc(Cl)cc21.
What is the InChIKey of 5-[7-chloro-5-(4-hydroxy-2-methoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-4-methylpentanoic acid?
The InChIKey is JBMORGVQFADUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClNO6/c1-13(3-8-21(27)28)11-24-18-7-4-14(23)9-17(18)22(30-12-20(24)26)16-6-5-15(25)10-19(16)29-2/h4-7,9-10,13,22,25H,3,8,11-12H2,1-2H3,(H,27,28).
What are the key properties of 5-[7-chloro-5-(4-hydroxy-2-methoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-4-methylpentanoic acid?
5-[7-chloro-5-(4-hydroxy-2-methoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-4-methylpentanoic acid has a molecular weight of 433.89 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-chloro-5-(4-hydroxy-2-methoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-4-methylpentanoic acid is sourced from PubChem (CID 22903454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).