8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine;2-[1-(3-hydroxybutanoyl)piperidin-4-yl]acetic acid

C31H37ClN2O7 — CID 143456248

IUPAC8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine;2-[1-(3-hydroxybutanoyl)piperidin-4-yl]acetic acid
SMILESCC(O)CC(=O)N1CCC(CC(=O)O)CC1.COc1cccc(C2OCc3cccn3-c3ccc(Cl)cc32)c1OC
InChIInChI=1S/C20H18ClNO3.C11H19NO4/c1-23-18-7-3-6-15(20(18)24-2)19-16-11-13(21)8-9-17(16)22-10-4-5-14(22)12-25-19;1-8(13)6-10(14)12-4-2-9(3-5-12)7-11(15)16/h3-11,19H,12H2,1-2H3;8-9,13H,2-7H2,1H3,(H,15,16)
InChIKeyNQQIMIFBXMBQPU-UHFFFAOYSA-N
MW585.10 g/mol
LogP5.24
Rot. Bonds7

About 8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine;2-[1-(3-hydroxybutanoyl)piperidin-4-yl]acetic acid

8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine;2-[1-(3-hydroxybutanoyl)piperidin-4-yl]acetic acid (PubChem CID 143456248) has the molecular formula C31H37ClN2O7 and a molecular weight of 585.10 g/mol. Its IUPAC name is 8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine;2-[1-(3-hydroxybutanoyl)piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine;2-[1-(3-hydroxybutanoyl)piperidin-4-yl]acetic acid
PubChem CID143456248
Molecular FormulaC31H37ClN2O7
Molecular Weight585.10 g/mol
Exact Mass584.23
IUPAC Name8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine;2-[1-(3-hydroxybutanoyl)piperidin-4-yl]acetic acid
SMILESCC(O)CC(=O)N1CCC(CC(=O)O)CC1.COc1cccc(C2OCc3cccn3-c3ccc(Cl)cc32)c1OC
InChIInChI=1S/C20H18ClNO3.C11H19NO4/c1-23-18-7-3-6-15(20(18)24-2)19-16-11-13(21)8-9-17(16)22-10-4-5-14(22)12-25-19;1-8(13)6-10(14)12-4-2-9(3-5-12)7-11(15)16/h3-11,19H,12H2,1-2H3;8-9,13H,2-7H2,1H3,(H,15,16)
InChIKeyNQQIMIFBXMBQPU-UHFFFAOYSA-N
XLogP5.24
TPSA110.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.10
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine;2-[1-(3-hydroxybutanoyl)piperidin-4-yl]acetic acid with MolForge

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Related Compounds

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
2-[1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-ethanethioyloxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidin-4-yl]acetic acid
CID 89265203
ethyl 2-[1-[2-[(4S,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]-2,2-difluoroacetyl]piperidin-4-yl]acetate
CID 68920929
2-[(Z)-3-amino-2-[amino(ethyl)amino]prop-2-enoxy]-2-methylpropanal;8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine;methoxymethane
CID 143456218
5-[7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-4-methylpentanoic acid
CID 22903456
2-[1-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(2-methylpropyl)-2-oxo-4,5-dihydro-1H-3-benzazepin-3-yl]acetyl]piperidin-4-yl]acetic acid
CID 59025524
1,8-dichloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine
CID 143456042
benzyl 2-[1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidin-4-yl]acetate
CID 11017914
3-[1-[2-[(4S,6R)-8-chloro-6-(3,4-dimethoxy-2-pyridinyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl]piperidin-4-yl]propanoic acid
CID 68920073
[1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidin-4-yl]methoxy-hydroxy-oxophosphanium
CID 71197476
2-[1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]-3,4-dihydro-2H-pyridin-4-yl]acetic acid
CID 10100124
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

Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine;2-[1-(3-hydroxybutanoyl)piperidin-4-yl]acetic acid?
The IUPAC name of 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) is 8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine;2-[1-(3-hydroxybutanoyl)piperidin-4-yl]acetic acid.
What is the SMILES notation for 8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine;2-[1-(3-hydroxybutanoyl)piperidin-4-yl]acetic acid?
The canonical SMILES for 8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine;2-[1-(3-hydroxybutanoyl)piperidin-4-yl]acetic acid is CC(O)CC(=O)N1CCC(CC(=O)O)CC1.COc1cccc(C2OCc3cccn3-c3ccc(Cl)cc32)c1OC.
What is the InChIKey of 8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine;2-[1-(3-hydroxybutanoyl)piperidin-4-yl]acetic acid?
The InChIKey is NQQIMIFBXMBQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO3.C11H19NO4/c1-23-18-7-3-6-15(20(18)24-2)19-16-11-13(21)8-9-17(16)22-10-4-5-14(22)12-25-19;1-8(13)6-10(14)12-4-2-9(3-5-12)7-11(15)16/h3-11,19H,12H2,1-2H3;8-9,13H,2-7H2,1H3,(H,15,16).
What are the key properties of 8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine;2-[1-(3-hydroxybutanoyl)piperidin-4-yl]acetic acid?
8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine;2-[1-(3-hydroxybutanoyl)piperidin-4-yl]acetic acid has a molecular weight of 585.10 g/mol, XLogP of 5.24, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-(2,3-dimethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine;2-[1-(3-hydroxybutanoyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 143456248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).