5-[7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-4-methylpentanoic acid

C23H26ClNO6 — CID 22903456

IUPAC5-[7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-4-methylpentanoic acid
SMILESCOc1cccc(C2OCC(=O)N(CC(C)CCC(=O)O)c3ccc(Cl)cc32)c1OC
InChIInChI=1S/C23H26ClNO6/c1-14(7-10-21(27)28)12-25-18-9-8-15(24)11-17(18)22(31-13-20(25)26)16-5-4-6-19(29-2)23(16)30-3/h4-6,8-9,11,14,22H,7,10,12-13H2,1-3H3,(H,27,28)
InChIKeyFWINIYASFFBNBV-UHFFFAOYSA-N
MW447.92 g/mol
LogP4.31
Rot. Bonds8

About 5-[7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-4-methylpentanoic acid

5-[7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-4-methylpentanoic acid (PubChem CID 22903456) has the molecular formula C23H26ClNO6 and a molecular weight of 447.92 g/mol. Its IUPAC name is 5-[7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-4-methylpentanoic acid.

Molecular Properties

Compound Name5-[7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-4-methylpentanoic acid
PubChem CID22903456
Molecular FormulaC23H26ClNO6
Molecular Weight447.92 g/mol
Exact Mass447.14
IUPAC Name5-[7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-4-methylpentanoic acid
SMILESCOc1cccc(C2OCC(=O)N(CC(C)CCC(=O)O)c3ccc(Cl)cc32)c1OC
InChIInChI=1S/C23H26ClNO6/c1-14(7-10-21(27)28)12-25-18-9-8-15(24)11-17(18)22(31-13-20(25)26)16-5-4-6-19(29-2)23(16)30-3/h4-6,8-9,11,14,22H,7,10,12-13H2,1-3H3,(H,27,28)
InChIKeyFWINIYASFFBNBV-UHFFFAOYSA-N
XLogP4.31
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.92
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[7-chloro-5-(4-hydroxy-2-methoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-4-methylpentanoic acid
CID 22903454
7-chloro-1-(2,2-dimethylpropyl)-5-(4-methoxynaphthalen-1-yl)-5H-4,1-benzoxazepin-2-one
CID 67661167
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
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
1,8-dichloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine
CID 143456042
(5S)-7-chloro-1-[(2,4-dimethoxyphenyl)methyl]-5-(2-hydroxy-3-methoxyphenyl)-5H-4,1-benzoxazepin-2-one
CID 143456052
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-[8-chloro-6-(2,3-dimethoxyphenyl)-1,2-dimethyl-4,6-dihydroimidazo[1,2-a][4,1]benzoxazepin-4-yl]propanoic acid
CID 68922477
(6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1-propan-2-yl-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine
CID 71084502
2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid
CID 68919127
7-chloro-1-(2,3-dimethoxyphenyl)-1,4-dihydroisochromen-3-one
CID 59025478
3-[3-[[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,2,4-oxadiazol-5-yl]propanoic acid
CID 59805544

Frequently Asked Questions

What is the IUPAC name of 5-[7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-4-methylpentanoic acid?
The IUPAC name of 5-[7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-4-methylpentanoic acid (CID 22903456) is 5-[7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-4-methylpentanoic acid.
What is the SMILES notation for 5-[7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-4-methylpentanoic acid?
The canonical SMILES for 5-[7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-4-methylpentanoic acid is COc1cccc(C2OCC(=O)N(CC(C)CCC(=O)O)c3ccc(Cl)cc32)c1OC.
What is the InChIKey of 5-[7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-4-methylpentanoic acid?
The InChIKey is FWINIYASFFBNBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClNO6/c1-14(7-10-21(27)28)12-25-18-9-8-15(24)11-17(18)22(31-13-20(25)26)16-5-4-6-19(29-2)23(16)30-3/h4-6,8-9,11,14,22H,7,10,12-13H2,1-3H3,(H,27,28).
What are the key properties of 5-[7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-4-methylpentanoic acid?
5-[7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-4-methylpentanoic acid has a molecular weight of 447.92 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-4-methylpentanoic acid is sourced from PubChem (CID 22903456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).