2-[5-(2,3-dimethoxyphenyl)-7-fluoro-2-sulfanylidene-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid

C19H18FNO5S — CID 87623717

IUPAC2-[5-(2,3-dimethoxyphenyl)-7-fluoro-2-sulfanylidene-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid
SMILESCOc1cccc(C2OC(CC(=O)O)C(=S)Nc3ccc(F)cc32)c1OC
InChIInChI=1S/C19H18FNO5S/c1-24-14-5-3-4-11(18(14)25-2)17-12-8-10(20)6-7-13(12)21-19(27)15(26-17)9-16(22)23/h3-8,15,17H,9H2,1-2H3,(H,21,27)(H,22,23)
InChIKeyXUYRMEOQFYAQIA-UHFFFAOYSA-N
MW391.42 g/mol
LogP3.55
Rot. Bonds5

About 2-[5-(2,3-dimethoxyphenyl)-7-fluoro-2-sulfanylidene-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid

2-[5-(2,3-dimethoxyphenyl)-7-fluoro-2-sulfanylidene-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid (PubChem CID 87623717) has the molecular formula C19H18FNO5S and a molecular weight of 391.42 g/mol. Its IUPAC name is 2-[5-(2,3-dimethoxyphenyl)-7-fluoro-2-sulfanylidene-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(2,3-dimethoxyphenyl)-7-fluoro-2-sulfanylidene-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid
PubChem CID87623717
Molecular FormulaC19H18FNO5S
Molecular Weight391.42 g/mol
Exact Mass391.09
IUPAC Name2-[5-(2,3-dimethoxyphenyl)-7-fluoro-2-sulfanylidene-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid
SMILESCOc1cccc(C2OC(CC(=O)O)C(=S)Nc3ccc(F)cc32)c1OC
InChIInChI=1S/C19H18FNO5S/c1-24-14-5-3-4-11(18(14)25-2)17-12-8-10(20)6-7-13(12)21-19(27)15(26-17)9-16(22)23/h3-8,15,17H,9H2,1-2H3,(H,21,27)(H,22,23)
InChIKeyXUYRMEOQFYAQIA-UHFFFAOYSA-N
XLogP3.55
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[(3S,5S)-6-chloro-5-(2,3-dimethoxyphenyl)-2-sulfanylidene-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid
CID 87622624
2-[9-chloro-5-(2,3-dimethoxyphenyl)-2-sulfanylidene-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid
CID 87623106
2-[7-chloro-5-[2-methoxy-3-(trifluoromethyl)phenyl]-2-sulfanylidene-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid
CID 87622342
2-[7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-8-(trifluoromethyl)-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid
CID 68917332
2-[(3R,5S)-7-chloro-5-[2-chloro-3-(difluoromethoxy)phenyl]-2-sulfanylidene-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid
CID 87623798
ethyl 2-[5-(3-methoxy-2-methylphenyl)-2-sulfanylidene-7-(trifluoromethyl)-1,5-dihydro-4,1-benzoxazepin-3-yl]acetate
CID 76602873
2-[(3R,5R)-7-bromo-5-(3-methoxy-2-methylphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid
CID 68921316
2-[(3R,5R)-7-chloro-5-(2-ethyl-3-methoxyphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid
CID 68925077
2-[7-chloro-5-(3-methoxy-2-propan-2-ylphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid
CID 68921458
2-[8-chloro-6-(2,3-dimethoxyphenyl)-10-methoxy-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid
CID 69155748
(5S)-5-(2,3-dimethoxyphenyl)-8-fluoro-1,5-dihydro-4,1-benzoxazepin-2-one
CID 143455776
2-[7-chloro-5-(3-fluoro-2-methylphenyl)-2-oxo-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid
CID 68919181

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,3-dimethoxyphenyl)-7-fluoro-2-sulfanylidene-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid?
The IUPAC name of 2-[5-(2,3-dimethoxyphenyl)-7-fluoro-2-sulfanylidene-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid (CID 87623717) is 2-[5-(2,3-dimethoxyphenyl)-7-fluoro-2-sulfanylidene-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid.
What is the SMILES notation for 2-[5-(2,3-dimethoxyphenyl)-7-fluoro-2-sulfanylidene-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid?
The canonical SMILES for 2-[5-(2,3-dimethoxyphenyl)-7-fluoro-2-sulfanylidene-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid is COc1cccc(C2OC(CC(=O)O)C(=S)Nc3ccc(F)cc32)c1OC.
What is the InChIKey of 2-[5-(2,3-dimethoxyphenyl)-7-fluoro-2-sulfanylidene-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid?
The InChIKey is XUYRMEOQFYAQIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO5S/c1-24-14-5-3-4-11(18(14)25-2)17-12-8-10(20)6-7-13(12)21-19(27)15(26-17)9-16(22)23/h3-8,15,17H,9H2,1-2H3,(H,21,27)(H,22,23).
What are the key properties of 2-[5-(2,3-dimethoxyphenyl)-7-fluoro-2-sulfanylidene-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid?
2-[5-(2,3-dimethoxyphenyl)-7-fluoro-2-sulfanylidene-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid has a molecular weight of 391.42 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2,3-dimethoxyphenyl)-7-fluoro-2-sulfanylidene-1,5-dihydro-4,1-benzoxazepin-3-yl]acetic acid is sourced from PubChem (CID 87623717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).