3-[8-chloro-6-(2,3-dimethoxyphenyl)-1,2-dimethyl-4,6-dihydroimidazo[1,2-a][4,1]benzoxazepin-4-yl]propanoic acid

C24H25ClN2O5 — CID 68922477

IUPAC3-[8-chloro-6-(2,3-dimethoxyphenyl)-1,2-dimethyl-4,6-dihydroimidazo[1,2-a][4,1]benzoxazepin-4-yl]propanoic acid
SMILESCOc1cccc(C2OC(CCC(=O)O)c3nc(C)c(C)n3-c3ccc(Cl)cc32)c1OC
InChIInChI=1S/C24H25ClN2O5/c1-13-14(2)27-18-9-8-15(25)12-17(18)22(16-6-5-7-19(30-3)23(16)31-4)32-20(24(27)26-13)10-11-21(28)29/h5-9,12,20,22H,10-11H2,1-4H3,(H,28,29)
InChIKeyOIXUIBOJVOLCRA-UHFFFAOYSA-N
MW456.93 g/mol
LogP5.19
Rot. Bonds6

About 3-[8-chloro-6-(2,3-dimethoxyphenyl)-1,2-dimethyl-4,6-dihydroimidazo[1,2-a][4,1]benzoxazepin-4-yl]propanoic acid

3-[8-chloro-6-(2,3-dimethoxyphenyl)-1,2-dimethyl-4,6-dihydroimidazo[1,2-a][4,1]benzoxazepin-4-yl]propanoic acid (PubChem CID 68922477) has the molecular formula C24H25ClN2O5 and a molecular weight of 456.93 g/mol. Its IUPAC name is 3-[8-chloro-6-(2,3-dimethoxyphenyl)-1,2-dimethyl-4,6-dihydroimidazo[1,2-a][4,1]benzoxazepin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[8-chloro-6-(2,3-dimethoxyphenyl)-1,2-dimethyl-4,6-dihydroimidazo[1,2-a][4,1]benzoxazepin-4-yl]propanoic acid
PubChem CID68922477
Molecular FormulaC24H25ClN2O5
Molecular Weight456.93 g/mol
Exact Mass456.15
IUPAC Name3-[8-chloro-6-(2,3-dimethoxyphenyl)-1,2-dimethyl-4,6-dihydroimidazo[1,2-a][4,1]benzoxazepin-4-yl]propanoic acid
SMILESCOc1cccc(C2OC(CCC(=O)O)c3nc(C)c(C)n3-c3ccc(Cl)cc32)c1OC
InChIInChI=1S/C24H25ClN2O5/c1-13-14(2)27-18-9-8-15(25)12-17(18)22(16-6-5-7-19(30-3)23(16)31-4)32-20(24(27)26-13)10-11-21(28)29/h5-9,12,20,22H,10-11H2,1-4H3,(H,28,29)
InChIKeyOIXUIBOJVOLCRA-UHFFFAOYSA-N
XLogP5.19
TPSA82.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.93
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[8-chloro-6-(2,3-dimethoxyphenyl)-1,2-dimethyl-4,6-dihydroimidazo[1,2-a][4,1]benzoxazepin-4-yl]propanoic acid with MolForge

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Related Compounds

2-[(6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(methoxymethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]ethanol
CID 90790895
3-[3-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]ethyl]-1,2,4-oxadiazol-5-yl]propanoic acid
CID 59805576
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
ethyl 2-[2-[2-[(4S,6R)-8-chloro-1-cyclopropyl-6-(2,3-dimethoxyphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]ethyl]-1,3-thiazol-5-yl]acetate
CID 68924316
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
2-[(4S,6R)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]ethyl methanesulfonate
CID 87624656
2-[2-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]ethyl]-1,3-dihydrotetrazol-5-yl]acetic acid
CID 68921770
2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid
CID 68919127
2-[(4S,6R)-8-chloro-6-(2,3-dimethoxyphenyl)-1-propan-2-yl-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]ethyl propane-1-sulfonate
CID 87623217
4-[2-[3-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]propyl]-1,3-thiazol-5-yl]butanoic acid
CID 59805644
2-[[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 59805537
ethyl 3-[8-chloro-6-(2,3-dimethoxyphenyl)-1-propan-2-yl-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]propane-1-sulfonate
CID 87623218

Frequently Asked Questions

What is the IUPAC name of 3-[8-chloro-6-(2,3-dimethoxyphenyl)-1,2-dimethyl-4,6-dihydroimidazo[1,2-a][4,1]benzoxazepin-4-yl]propanoic acid?
The IUPAC name of 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) is 3-[8-chloro-6-(2,3-dimethoxyphenyl)-1,2-dimethyl-4,6-dihydroimidazo[1,2-a][4,1]benzoxazepin-4-yl]propanoic acid.
What is the SMILES notation for 3-[8-chloro-6-(2,3-dimethoxyphenyl)-1,2-dimethyl-4,6-dihydroimidazo[1,2-a][4,1]benzoxazepin-4-yl]propanoic acid?
The canonical SMILES for 3-[8-chloro-6-(2,3-dimethoxyphenyl)-1,2-dimethyl-4,6-dihydroimidazo[1,2-a][4,1]benzoxazepin-4-yl]propanoic acid is COc1cccc(C2OC(CCC(=O)O)c3nc(C)c(C)n3-c3ccc(Cl)cc32)c1OC.
What is the InChIKey of 3-[8-chloro-6-(2,3-dimethoxyphenyl)-1,2-dimethyl-4,6-dihydroimidazo[1,2-a][4,1]benzoxazepin-4-yl]propanoic acid?
The InChIKey is OIXUIBOJVOLCRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN2O5/c1-13-14(2)27-18-9-8-15(25)12-17(18)22(16-6-5-7-19(30-3)23(16)31-4)32-20(24(27)26-13)10-11-21(28)29/h5-9,12,20,22H,10-11H2,1-4H3,(H,28,29).
What are the key properties of 3-[8-chloro-6-(2,3-dimethoxyphenyl)-1,2-dimethyl-4,6-dihydroimidazo[1,2-a][4,1]benzoxazepin-4-yl]propanoic acid?
3-[8-chloro-6-(2,3-dimethoxyphenyl)-1,2-dimethyl-4,6-dihydroimidazo[1,2-a][4,1]benzoxazepin-4-yl]propanoic acid has a molecular weight of 456.93 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-chloro-6-(2,3-dimethoxyphenyl)-1,2-dimethyl-4,6-dihydroimidazo[1,2-a][4,1]benzoxazepin-4-yl]propanoic acid is sourced from PubChem (CID 68922477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).