2-(6,11-dihydrobenzo[c][1]benzoxepin-1-yl)pentyl-methylcarbamic acid

C21H25NO3 — CID 67567759

IUPAC2-(6,11-dihydrobenzo[c][1]benzoxepin-1-yl)pentyl-methylcarbamic acid
SMILESCCCC(CN(C)C(=O)O)c1cccc2c1Cc1ccccc1CO2
InChIInChI=1S/C21H25NO3/c1-3-7-16(13-22(2)21(23)24)18-10-6-11-20-19(18)12-15-8-4-5-9-17(15)14-25-20/h4-6,8-11,16H,3,7,12-14H2,1-2H3,(H,23,24)
InChIKeyMZYOLWYOMMUTMV-UHFFFAOYSA-N
MW339.44 g/mol
LogP4.66
Rot. Bonds5

About 2-(6,11-dihydrobenzo[c][1]benzoxepin-1-yl)pentyl-methylcarbamic acid

2-(6,11-dihydrobenzo[c][1]benzoxepin-1-yl)pentyl-methylcarbamic acid (PubChem CID 67567759) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is 2-(6,11-dihydrobenzo[c][1]benzoxepin-1-yl)pentyl-methylcarbamic acid.

Molecular Properties

Compound Name2-(6,11-dihydrobenzo[c][1]benzoxepin-1-yl)pentyl-methylcarbamic acid
PubChem CID67567759
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name2-(6,11-dihydrobenzo[c][1]benzoxepin-1-yl)pentyl-methylcarbamic acid
SMILESCCCC(CN(C)C(=O)O)c1cccc2c1Cc1ccccc1CO2
InChIInChI=1S/C21H25NO3/c1-3-7-16(13-22(2)21(23)24)18-10-6-11-20-19(18)12-15-8-4-5-9-17(15)14-25-20/h4-6,8-11,16H,3,7,12-14H2,1-2H3,(H,23,24)
InChIKeyMZYOLWYOMMUTMV-UHFFFAOYSA-N
XLogP4.66
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(6,11-dihydrobenzo[c][1]benzoxepin-1-yl)pentyl-methylcarbamic 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 2-(6,11-dihydrobenzo[c][1]benzoxepin-1-yl)pentyl-methylcarbamic acid?
The IUPAC name of 2-(6,11-dihydrobenzo[c][1]benzoxepin-1-yl)pentyl-methylcarbamic acid (CID 67567759) is 2-(6,11-dihydrobenzo[c][1]benzoxepin-1-yl)pentyl-methylcarbamic acid.
What is the SMILES notation for 2-(6,11-dihydrobenzo[c][1]benzoxepin-1-yl)pentyl-methylcarbamic acid?
The canonical SMILES for 2-(6,11-dihydrobenzo[c][1]benzoxepin-1-yl)pentyl-methylcarbamic acid is CCCC(CN(C)C(=O)O)c1cccc2c1Cc1ccccc1CO2.
What is the InChIKey of 2-(6,11-dihydrobenzo[c][1]benzoxepin-1-yl)pentyl-methylcarbamic acid?
The InChIKey is MZYOLWYOMMUTMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3/c1-3-7-16(13-22(2)21(23)24)18-10-6-11-20-19(18)12-15-8-4-5-9-17(15)14-25-20/h4-6,8-11,16H,3,7,12-14H2,1-2H3,(H,23,24).
What are the key properties of 2-(6,11-dihydrobenzo[c][1]benzoxepin-1-yl)pentyl-methylcarbamic acid?
2-(6,11-dihydrobenzo[c][1]benzoxepin-1-yl)pentyl-methylcarbamic acid has a molecular weight of 339.44 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,11-dihydrobenzo[c][1]benzoxepin-1-yl)pentyl-methylcarbamic acid is sourced from PubChem (CID 67567759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).