7-amino-2-methyl-3,6,8,9-tetrahydro-2H-furo[3,2-i][1]benzoxepine-7-carboxylic acid

C14H17NO4 — CID 82624445

IUPAC7-amino-2-methyl-3,6,8,9-tetrahydro-2H-furo[3,2-i][1]benzoxepine-7-carboxylic acid
SMILESCC1Cc2ccc3c(c2O1)OCCC(N)(C(=O)O)C3
InChIInChI=1S/C14H17NO4/c1-8-6-9-2-3-10-7-14(15,13(16)17)4-5-18-11(10)12(9)19-8/h2-3,8H,4-7,15H2,1H3,(H,16,17)
InChIKeyRSTXJSZPJOXQCN-UHFFFAOYSA-N
MW263.29 g/mol
LogP1.12
Rot. Bonds1

About 7-amino-2-methyl-3,6,8,9-tetrahydro-2H-furo[3,2-i][1]benzoxepine-7-carboxylic acid

7-amino-2-methyl-3,6,8,9-tetrahydro-2H-furo[3,2-i][1]benzoxepine-7-carboxylic acid (PubChem CID 82624445) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 7-amino-2-methyl-3,6,8,9-tetrahydro-2H-furo[3,2-i][1]benzoxepine-7-carboxylic acid.

Molecular Properties

Compound Name7-amino-2-methyl-3,6,8,9-tetrahydro-2H-furo[3,2-i][1]benzoxepine-7-carboxylic acid
PubChem CID82624445
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name7-amino-2-methyl-3,6,8,9-tetrahydro-2H-furo[3,2-i][1]benzoxepine-7-carboxylic acid
SMILESCC1Cc2ccc3c(c2O1)OCCC(N)(C(=O)O)C3
InChIInChI=1S/C14H17NO4/c1-8-6-9-2-3-10-7-14(15,13(16)17)4-5-18-11(10)12(9)19-8/h2-3,8H,4-7,15H2,1H3,(H,16,17)
InChIKeyRSTXJSZPJOXQCN-UHFFFAOYSA-N
XLogP1.12
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 7-amino-2-methyl-3,6,8,9-tetrahydro-2H-furo[3,2-i][1]benzoxepine-7-carboxylic acid with MolForge

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Related Compounds

2-(2-methyl-2,3,6,7,8,9-hexahydrofuro[3,2-i][1]benzoxepin-6-yl)acetic acid
CID 82624154
(2R)-2,7-dimethyl-2,3-dihydro-1-benzofuran-6-carboxylic acid
CID 26600774
4-amino-2-methyloxane-4-carboxylic acid
CID 10855758
7-methyl-6,7-dihydrofuro[3,2-g][1,3]benzodioxole
CID 86150963
2-amino-6-hydroxy-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 14598198
2-amino-3,4-dihydro-1H-naphthalene-2-carboxylic acid;hydrate
CID 91886239
2-amino-6-bromo-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 57352291
2-amino-5,6-dihydroxy-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 22326424
2,6-diamino-1,3,5,7-tetrahydro-s-indacene-2,6-dicarboxylic acid
CID 102160672
1-(5-bromo-2-methyl-2,3-dihydro-1-benzofuran-7-yl)cyclopropan-1-amine
CID 84808221
2-amino-7-anthracen-2-yloxy-3,4-dihydro-1H-naphthalene-2-carboxylic acid;hydrochloride
CID 174107867
1-[(2-methyl-2,3-dihydro-1-benzofuran-7-yl)methyl]cyclopropan-1-ol
CID 117292711

Frequently Asked Questions

What is the IUPAC name of 7-amino-2-methyl-3,6,8,9-tetrahydro-2H-furo[3,2-i][1]benzoxepine-7-carboxylic acid?
The IUPAC name of 7-amino-2-methyl-3,6,8,9-tetrahydro-2H-furo[3,2-i][1]benzoxepine-7-carboxylic acid (CID 82624445) is 7-amino-2-methyl-3,6,8,9-tetrahydro-2H-furo[3,2-i][1]benzoxepine-7-carboxylic acid.
What is the SMILES notation for 7-amino-2-methyl-3,6,8,9-tetrahydro-2H-furo[3,2-i][1]benzoxepine-7-carboxylic acid?
The canonical SMILES for 7-amino-2-methyl-3,6,8,9-tetrahydro-2H-furo[3,2-i][1]benzoxepine-7-carboxylic acid is CC1Cc2ccc3c(c2O1)OCCC(N)(C(=O)O)C3.
What is the InChIKey of 7-amino-2-methyl-3,6,8,9-tetrahydro-2H-furo[3,2-i][1]benzoxepine-7-carboxylic acid?
The InChIKey is RSTXJSZPJOXQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-8-6-9-2-3-10-7-14(15,13(16)17)4-5-18-11(10)12(9)19-8/h2-3,8H,4-7,15H2,1H3,(H,16,17).
What are the key properties of 7-amino-2-methyl-3,6,8,9-tetrahydro-2H-furo[3,2-i][1]benzoxepine-7-carboxylic acid?
7-amino-2-methyl-3,6,8,9-tetrahydro-2H-furo[3,2-i][1]benzoxepine-7-carboxylic acid has a molecular weight of 263.29 g/mol, XLogP of 1.12, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-2-methyl-3,6,8,9-tetrahydro-2H-furo[3,2-i][1]benzoxepine-7-carboxylic acid is sourced from PubChem (CID 82624445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).