(5S,6R)-6-(methylaminomethyl)-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxylic acid

C17H17NO3 — CID 67592960

IUPAC(5S,6R)-6-(methylaminomethyl)-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxylic acid
SMILESCNC[C@H]1c2ccccc2Oc2ccccc2[C@H]1C(=O)O
InChIInChI=1S/C17H17NO3/c1-18-10-13-11-6-2-4-8-14(11)21-15-9-5-3-7-12(15)16(13)17(19)20/h2-9,13,16,18H,10H2,1H3,(H,19,20)/t13-,16+/m0/s1
InChIKeyGXBMGOGBJHIFCY-XJKSGUPXSA-N
MW283.33 g/mol
LogP2.96
Rot. Bonds3

About (5S,6R)-6-(methylaminomethyl)-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxylic acid

(5S,6R)-6-(methylaminomethyl)-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxylic acid (PubChem CID 67592960) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is (5S,6R)-6-(methylaminomethyl)-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxylic acid.

Molecular Properties

Compound Name(5S,6R)-6-(methylaminomethyl)-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxylic acid
PubChem CID67592960
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name(5S,6R)-6-(methylaminomethyl)-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxylic acid
SMILESCNC[C@H]1c2ccccc2Oc2ccccc2[C@H]1C(=O)O
InChIInChI=1S/C17H17NO3/c1-18-10-13-11-6-2-4-8-14(11)21-15-9-5-3-7-12(15)16(13)17(19)20/h2-9,13,16,18H,10H2,1H3,(H,19,20)/t13-,16+/m0/s1
InChIKeyGXBMGOGBJHIFCY-XJKSGUPXSA-N
XLogP2.96
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (5S,6R)-6-(methylaminomethyl)-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5S,6R)-6-(methylaminomethyl)-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxylic acid?
The IUPAC name of (5S,6R)-6-(methylaminomethyl)-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxylic acid (CID 67592960) is (5S,6R)-6-(methylaminomethyl)-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxylic acid.
What is the SMILES notation for (5S,6R)-6-(methylaminomethyl)-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxylic acid?
The canonical SMILES for (5S,6R)-6-(methylaminomethyl)-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxylic acid is CNC[C@H]1c2ccccc2Oc2ccccc2[C@H]1C(=O)O.
What is the InChIKey of (5S,6R)-6-(methylaminomethyl)-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxylic acid?
The InChIKey is GXBMGOGBJHIFCY-XJKSGUPXSA-N. The full InChI is InChI=1S/C17H17NO3/c1-18-10-13-11-6-2-4-8-14(11)21-15-9-5-3-7-12(15)16(13)17(19)20/h2-9,13,16,18H,10H2,1H3,(H,19,20)/t13-,16+/m0/s1.
What are the key properties of (5S,6R)-6-(methylaminomethyl)-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxylic acid?
(5S,6R)-6-(methylaminomethyl)-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxylic acid has a molecular weight of 283.33 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R)-6-(methylaminomethyl)-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxylic acid is sourced from PubChem (CID 67592960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).