2-[7-chloro-5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid

C23H24ClNO6 — CID 10160815

IUPAC2-[7-chloro-5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid
SMILESCC(C)CN1C(=O)C(CC(=O)O)OC(c2cccc3c2OCCO3)c2cc(Cl)ccc21
InChIInChI=1S/C23H24ClNO6/c1-13(2)12-25-17-7-6-14(24)10-16(17)21(31-19(23(25)28)11-20(26)27)15-4-3-5-18-22(15)30-9-8-29-18/h3-7,10,13,19,21H,8-9,11-12H2,1-2H3,(H,26,27)
InChIKeyFZIXEWWWYNGIDV-UHFFFAOYSA-N
MW445.90 g/mol
LogP4.06
Rot. Bonds5

About 2-[7-chloro-5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid

2-[7-chloro-5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid (PubChem CID 10160815) has the molecular formula C23H24ClNO6 and a molecular weight of 445.90 g/mol. Its IUPAC name is 2-[7-chloro-5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[7-chloro-5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid
PubChem CID10160815
Molecular FormulaC23H24ClNO6
Molecular Weight445.90 g/mol
Exact Mass445.13
IUPAC Name2-[7-chloro-5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid
SMILESCC(C)CN1C(=O)C(CC(=O)O)OC(c2cccc3c2OCCO3)c2cc(Cl)ccc21
InChIInChI=1S/C23H24ClNO6/c1-13(2)12-25-17-7-6-14(24)10-16(17)21(31-19(23(25)28)11-20(26)27)15-4-3-5-18-22(15)30-9-8-29-18/h3-7,10,13,19,21H,8-9,11-12H2,1-2H3,(H,26,27)
InChIKeyFZIXEWWWYNGIDV-UHFFFAOYSA-N
XLogP4.06
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.90
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[7-chloro-5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3R,5S)-5-(1,3-benzodioxol-4-yl)-7-cyano-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid
CID 24969161
(3S,5R)-7-chloro-5-(2-chlorophenyl)-3-(2-hydroxyethyl)-1-(2-methylpropyl)-5H-4,1-benzoxazepin-2-one;2-[(3S,5R)-7-chloro-5-(2-chlorophenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid
CID 67603146
2-[(3R,5S)-7-chloro-5-(2,4-dimethoxyphenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid
CID 24969165
2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-(2,5-dioxabicyclo[4.3.1]deca-1(10),6,8-trien-7-yl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid
CID 68934417
2-[6-chloro-4-(2-methylpropyl)-3-oxo-1,4-benzoxazin-2-yl]acetic acid
CID 82025809
2-[7-chloro-5-(2-chlorophenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-(cyanomethyl)acetamide
CID 57075485
2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid
CID 68936330
1-[2-[(3S,5R)-5-(1,3-benzodioxol-4-yl)-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-3-carboxylic acid
CID 70031129
2-[(3S,5S)-5-(5-acetylnaphthalen-1-yl)-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid
CID 54245820
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
2-[7-chloro-5-(2-chloro-3-hydroxyphenyl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzothiazepin-3-yl]acetic acid
CID 54421702
2-[(3R,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-[4-(methylamino)naphthalen-1-yl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid
CID 67661159

Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid?
The IUPAC name of 2-[7-chloro-5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid (CID 10160815) is 2-[7-chloro-5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid.
What is the SMILES notation for 2-[7-chloro-5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid?
The canonical SMILES for 2-[7-chloro-5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid is CC(C)CN1C(=O)C(CC(=O)O)OC(c2cccc3c2OCCO3)c2cc(Cl)ccc21.
What is the InChIKey of 2-[7-chloro-5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid?
The InChIKey is FZIXEWWWYNGIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClNO6/c1-13(2)12-25-17-7-6-14(24)10-16(17)21(31-19(23(25)28)11-20(26)27)15-4-3-5-18-22(15)30-9-8-29-18/h3-7,10,13,19,21H,8-9,11-12H2,1-2H3,(H,26,27).
What are the key properties of 2-[7-chloro-5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid?
2-[7-chloro-5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid has a molecular weight of 445.90 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-chloro-5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid is sourced from PubChem (CID 10160815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).