5-amino-8-(cyclohexylmethoxy)-2,3,4,5-tetrahydro-1-benzoxepine-7-carboxylic acid

C18H25NO4 — CID 18520223

IUPAC5-amino-8-(cyclohexylmethoxy)-2,3,4,5-tetrahydro-1-benzoxepine-7-carboxylic acid
SMILESNC1CCCOc2cc(OCC3CCCCC3)c(C(=O)O)cc21
InChIInChI=1S/C18H25NO4/c19-15-7-4-8-22-16-10-17(14(18(20)21)9-13(15)16)23-11-12-5-2-1-3-6-12/h9-10,12,15H,1-8,11,19H2,(H,20,21)
InChIKeyWANDRJMHCFCHQH-UHFFFAOYSA-N
MW319.40 g/mol
LogP3.52
Rot. Bonds4

About 5-amino-8-(cyclohexylmethoxy)-2,3,4,5-tetrahydro-1-benzoxepine-7-carboxylic acid

5-amino-8-(cyclohexylmethoxy)-2,3,4,5-tetrahydro-1-benzoxepine-7-carboxylic acid (PubChem CID 18520223) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is 5-amino-8-(cyclohexylmethoxy)-2,3,4,5-tetrahydro-1-benzoxepine-7-carboxylic acid.

Molecular Properties

Compound Name5-amino-8-(cyclohexylmethoxy)-2,3,4,5-tetrahydro-1-benzoxepine-7-carboxylic acid
PubChem CID18520223
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name5-amino-8-(cyclohexylmethoxy)-2,3,4,5-tetrahydro-1-benzoxepine-7-carboxylic acid
SMILESNC1CCCOc2cc(OCC3CCCCC3)c(C(=O)O)cc21
InChIInChI=1S/C18H25NO4/c19-15-7-4-8-22-16-10-17(14(18(20)21)9-13(15)16)23-11-12-5-2-1-3-6-12/h9-10,12,15H,1-8,11,19H2,(H,20,21)
InChIKeyWANDRJMHCFCHQH-UHFFFAOYSA-N
XLogP3.52
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-amino-8-(cyclohexylmethoxy)-2,3,4,5-tetrahydro-1-benzoxepine-7-carboxylic acid with MolForge

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Related Compounds

6-(oxan-4-ylmethoxy)-1,3-benzodioxole-5-carboxylic acid
CID 62386055
4-amino-2-(cyclopentylmethoxy)benzoic acid
CID 66321807
4-chloro-2-(cyclohexylmethoxy)benzoic acid
CID 61379401
6-(oxolan-3-ylmethoxy)-1,3-benzodioxole-5-carboxylic acid
CID 55012861
6-(cyclopentylmethoxy)-2,3-dihydro-1,4-benzodioxin-7-amine
CID 66322144
5-amino-2-(cyclopropylmethoxy)benzoic acid
CID 43560606
7-bromo-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 115410630
(5R)-7-bromo-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 115410623
4-amino-5-chloro-2-(cyclopropylmethoxy)benzoic acid
CID 14403895
7-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43153234
4-bromo-2-(cyclopropylmethoxy)benzoic acid
CID 60763604
2-(cyclopentylmethoxy)-5-nitrobenzoic acid
CID 61343557

Frequently Asked Questions

What is the IUPAC name of 5-amino-8-(cyclohexylmethoxy)-2,3,4,5-tetrahydro-1-benzoxepine-7-carboxylic acid?
The IUPAC name of 5-amino-8-(cyclohexylmethoxy)-2,3,4,5-tetrahydro-1-benzoxepine-7-carboxylic acid (CID 18520223) is 5-amino-8-(cyclohexylmethoxy)-2,3,4,5-tetrahydro-1-benzoxepine-7-carboxylic acid.
What is the SMILES notation for 5-amino-8-(cyclohexylmethoxy)-2,3,4,5-tetrahydro-1-benzoxepine-7-carboxylic acid?
The canonical SMILES for 5-amino-8-(cyclohexylmethoxy)-2,3,4,5-tetrahydro-1-benzoxepine-7-carboxylic acid is NC1CCCOc2cc(OCC3CCCCC3)c(C(=O)O)cc21.
What is the InChIKey of 5-amino-8-(cyclohexylmethoxy)-2,3,4,5-tetrahydro-1-benzoxepine-7-carboxylic acid?
The InChIKey is WANDRJMHCFCHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4/c19-15-7-4-8-22-16-10-17(14(18(20)21)9-13(15)16)23-11-12-5-2-1-3-6-12/h9-10,12,15H,1-8,11,19H2,(H,20,21).
What are the key properties of 5-amino-8-(cyclohexylmethoxy)-2,3,4,5-tetrahydro-1-benzoxepine-7-carboxylic acid?
5-amino-8-(cyclohexylmethoxy)-2,3,4,5-tetrahydro-1-benzoxepine-7-carboxylic acid has a molecular weight of 319.40 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-8-(cyclohexylmethoxy)-2,3,4,5-tetrahydro-1-benzoxepine-7-carboxylic acid is sourced from PubChem (CID 18520223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).