3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methyl]furan-2-carboxylic acid

C15H15NO5 — CID 103232395

IUPAC3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methyl]furan-2-carboxylic acid
SMILESO=C(O)c1occc1CNc1ccc2c(c1)OCCCO2
InChIInChI=1S/C15H15NO5/c17-15(18)14-10(4-7-21-14)9-16-11-2-3-12-13(8-11)20-6-1-5-19-12/h2-4,7-8,16H,1,5-6,9H2,(H,17,18)
InChIKeyOZTOGWPEZFUCHP-UHFFFAOYSA-N
MW289.29 g/mol
LogP2.75
Rot. Bonds4

About 3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methyl]furan-2-carboxylic acid

3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methyl]furan-2-carboxylic acid (PubChem CID 103232395) has the molecular formula C15H15NO5 and a molecular weight of 289.29 g/mol. Its IUPAC name is 3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methyl]furan-2-carboxylic acid
PubChem CID103232395
Molecular FormulaC15H15NO5
Molecular Weight289.29 g/mol
Exact Mass289.10
IUPAC Name3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methyl]furan-2-carboxylic acid
SMILESO=C(O)c1occc1CNc1ccc2c(c1)OCCCO2
InChIInChI=1S/C15H15NO5/c17-15(18)14-10(4-7-21-14)9-16-11-2-3-12-13(8-11)20-6-1-5-19-12/h2-4,7-8,16H,1,5-6,9H2,(H,17,18)
InChIKeyOZTOGWPEZFUCHP-UHFFFAOYSA-N
XLogP2.75
TPSA80.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

5-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methyl]thiophene-2-carboxylic acid
CID 103232399
3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methyl]benzene-1,2-diol
CID 61320305
3-[(4-cyanoanilino)methyl]furan-2-carboxylic acid
CID 103235612
5-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-3-methylfuran-2-carboxylic acid
CID 103233832
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-N-methylpropanamide
CID 62324572
N-[(4-chloro-2-fluorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 114841313
2-[5-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]thiophen-2-yl]acetic acid
CID 82886276
4-[(1,3-benzodioxol-5-ylamino)methyl]-5-methylfuran-2-carboxylic acid
CID 103235066
3-[(2,6-diethylanilino)methyl]furan-2-carboxylic acid
CID 103248262
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylmethanediamine
CID 115226495
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-hydroxyacetamide
CID 16769727
N-[(3-methylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 115652446

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methyl]furan-2-carboxylic acid?
The IUPAC name of 3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methyl]furan-2-carboxylic acid (CID 103232395) is 3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methyl]furan-2-carboxylic acid?
The canonical SMILES for 3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methyl]furan-2-carboxylic acid is O=C(O)c1occc1CNc1ccc2c(c1)OCCCO2.
What is the InChIKey of 3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methyl]furan-2-carboxylic acid?
The InChIKey is OZTOGWPEZFUCHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO5/c17-15(18)14-10(4-7-21-14)9-16-11-2-3-12-13(8-11)20-6-1-5-19-12/h2-4,7-8,16H,1,5-6,9H2,(H,17,18).
What are the key properties of 3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methyl]furan-2-carboxylic acid?
3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methyl]furan-2-carboxylic acid has a molecular weight of 289.29 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 103232395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).