7-(3-carboxypropanoylamino)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid

C14H15NO7 — CID 9404951

IUPAC7-(3-carboxypropanoylamino)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid
SMILESO=C(O)CCC(=O)Nc1cc2c(cc1C(=O)O)OCCCO2
InChIInChI=1S/C14H15NO7/c16-12(2-3-13(17)18)15-9-7-11-10(6-8(9)14(19)20)21-4-1-5-22-11/h6-7H,1-5H2,(H,15,16)(H,17,18)(H,19,20)
InChIKeyBRFPETSXLOEVHN-UHFFFAOYSA-N
MW309.27 g/mol
LogP1.35
Rot. Bonds5

About 7-(3-carboxypropanoylamino)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid

7-(3-carboxypropanoylamino)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid (PubChem CID 9404951) has the molecular formula C14H15NO7 and a molecular weight of 309.27 g/mol. Its IUPAC name is 7-(3-carboxypropanoylamino)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid.

Molecular Properties

Compound Name7-(3-carboxypropanoylamino)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid
PubChem CID9404951
Molecular FormulaC14H15NO7
Molecular Weight309.27 g/mol
Exact Mass309.08
IUPAC Name7-(3-carboxypropanoylamino)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid
SMILESO=C(O)CCC(=O)Nc1cc2c(cc1C(=O)O)OCCCO2
InChIInChI=1S/C14H15NO7/c16-12(2-3-13(17)18)15-9-7-11-10(6-8(9)14(19)20)21-4-1-5-22-11/h6-7H,1-5H2,(H,15,16)(H,17,18)(H,19,20)
InChIKeyBRFPETSXLOEVHN-UHFFFAOYSA-N
XLogP1.35
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.27
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

7-[[2-(2-ethoxyphenoxy)acetyl]amino]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid
CID 9267028
4-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-oxobutanoic acid
CID 43152813
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-phenylpropanamide
CID 17400861
methyl 6-[[2-(dimethylamino)acetyl]amino]-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 54105245
7-[(3-carboxyphenyl)sulfonylamino]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid
CID 22110289
methyl 6-[(2-cyanoacetyl)amino]-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 168522289
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxopentanamide
CID 60638238
4-[[6-[(E)-C-methyl-N-(thiophene-2-carbonylamino)carbonimidoyl]-1,3-benzodioxol-5-yl]amino]-4-oxobutanoic acid
CID 19631224
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl(methyl)amino]acetamide
CID 43046659
4-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)butanoic acid
CID 117388535
6-(3-carboxypropyl)-1,3-benzodioxole-5-carboxylic acid
CID 170585792
3-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid
CID 117484741

Frequently Asked Questions

What is the IUPAC name of 7-(3-carboxypropanoylamino)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid?
The IUPAC name of 7-(3-carboxypropanoylamino)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid (CID 9404951) is 7-(3-carboxypropanoylamino)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid.
What is the SMILES notation for 7-(3-carboxypropanoylamino)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid?
The canonical SMILES for 7-(3-carboxypropanoylamino)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid is O=C(O)CCC(=O)Nc1cc2c(cc1C(=O)O)OCCCO2.
What is the InChIKey of 7-(3-carboxypropanoylamino)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid?
The InChIKey is BRFPETSXLOEVHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO7/c16-12(2-3-13(17)18)15-9-7-11-10(6-8(9)14(19)20)21-4-1-5-22-11/h6-7H,1-5H2,(H,15,16)(H,17,18)(H,19,20).
What are the key properties of 7-(3-carboxypropanoylamino)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid?
7-(3-carboxypropanoylamino)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid has a molecular weight of 309.27 g/mol, XLogP of 1.35, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-carboxypropanoylamino)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid is sourced from PubChem (CID 9404951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).