7-[3-(2,3-dimethoxyphenyl)propanoylamino]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid

C21H23NO7 — CID 9115648

IUPAC7-[3-(2,3-dimethoxyphenyl)propanoylamino]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid
SMILESCOc1cccc(CCC(=O)Nc2cc3c(cc2C(=O)O)OCCCO3)c1OC
InChIInChI=1S/C21H23NO7/c1-26-16-6-3-5-13(20(16)27-2)7-8-19(23)22-15-12-18-17(11-14(15)21(24)25)28-9-4-10-29-18/h3,5-6,11-12H,4,7-10H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyZXLNHDWKDOUFLS-UHFFFAOYSA-N
MW401.42 g/mol
LogP3.13
Rot. Bonds7

About 7-[3-(2,3-dimethoxyphenyl)propanoylamino]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid

7-[3-(2,3-dimethoxyphenyl)propanoylamino]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid (PubChem CID 9115648) has the molecular formula C21H23NO7 and a molecular weight of 401.42 g/mol. Its IUPAC name is 7-[3-(2,3-dimethoxyphenyl)propanoylamino]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid.

Molecular Properties

Compound Name7-[3-(2,3-dimethoxyphenyl)propanoylamino]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid
PubChem CID9115648
Molecular FormulaC21H23NO7
Molecular Weight401.42 g/mol
Exact Mass401.15
IUPAC Name7-[3-(2,3-dimethoxyphenyl)propanoylamino]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid
SMILESCOc1cccc(CCC(=O)Nc2cc3c(cc2C(=O)O)OCCCO3)c1OC
InChIInChI=1S/C21H23NO7/c1-26-16-6-3-5-13(20(16)27-2)7-8-19(23)22-15-12-18-17(11-14(15)21(24)25)28-9-4-10-29-18/h3,5-6,11-12H,4,7-10H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyZXLNHDWKDOUFLS-UHFFFAOYSA-N
XLogP3.13
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[3-(2,3-dimethoxyphenyl)propanoylamino]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid?
The IUPAC name of 7-[3-(2,3-dimethoxyphenyl)propanoylamino]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid (CID 9115648) is 7-[3-(2,3-dimethoxyphenyl)propanoylamino]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid.
What is the SMILES notation for 7-[3-(2,3-dimethoxyphenyl)propanoylamino]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid?
The canonical SMILES for 7-[3-(2,3-dimethoxyphenyl)propanoylamino]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid is COc1cccc(CCC(=O)Nc2cc3c(cc2C(=O)O)OCCCO3)c1OC.
What is the InChIKey of 7-[3-(2,3-dimethoxyphenyl)propanoylamino]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid?
The InChIKey is ZXLNHDWKDOUFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO7/c1-26-16-6-3-5-13(20(16)27-2)7-8-19(23)22-15-12-18-17(11-14(15)21(24)25)28-9-4-10-29-18/h3,5-6,11-12H,4,7-10H2,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 7-[3-(2,3-dimethoxyphenyl)propanoylamino]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid?
7-[3-(2,3-dimethoxyphenyl)propanoylamino]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid has a molecular weight of 401.42 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(2,3-dimethoxyphenyl)propanoylamino]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid is sourced from PubChem (CID 9115648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).