spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,1'-cyclobutane];hydrochloride

C12H16ClNO — CID 126838700

IUPACspiro[4,5-dihydro-3H-1,4-benzoxazepine-2,1'-cyclobutane];hydrochloride
SMILESCl.c1ccc2c(c1)CNCC1(CCC1)O2
InChIInChI=1S/C12H15NO.ClH/c1-2-5-11-10(4-1)8-13-9-12(14-11)6-3-7-12;/h1-2,4-5,13H,3,6-9H2;1H
InChIKeySISLUJBPOBFALN-UHFFFAOYSA-N
MW225.72 g/mol
LogP2.51
Rot. Bonds

About spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,1'-cyclobutane];hydrochloride

spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,1'-cyclobutane];hydrochloride (PubChem CID 126838700) has the molecular formula C12H16ClNO and a molecular weight of 225.72 g/mol. Its IUPAC name is spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,1'-cyclobutane];hydrochloride.

Molecular Properties

Compound Namespiro[4,5-dihydro-3H-1,4-benzoxazepine-2,1'-cyclobutane];hydrochloride
PubChem CID126838700
Molecular FormulaC12H16ClNO
Molecular Weight225.72 g/mol
Exact Mass225.09
IUPAC Namespiro[4,5-dihydro-3H-1,4-benzoxazepine-2,1'-cyclobutane];hydrochloride
SMILESCl.c1ccc2c(c1)CNCC1(CCC1)O2
InChIInChI=1S/C12H15NO.ClH/c1-2-5-11-10(4-1)8-13-9-12(14-11)6-3-7-12;/h1-2,4-5,13H,3,6-9H2;1H
InChIKeySISLUJBPOBFALN-UHFFFAOYSA-N
XLogP2.51
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.72
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,1'-cyclobutane];hydrochloride 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 spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,1'-cyclobutane];hydrochloride?
The IUPAC name of spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,1'-cyclobutane];hydrochloride (CID 126838700) is spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,1'-cyclobutane];hydrochloride.
What is the SMILES notation for spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,1'-cyclobutane];hydrochloride?
The canonical SMILES for spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,1'-cyclobutane];hydrochloride is Cl.c1ccc2c(c1)CNCC1(CCC1)O2.
What is the InChIKey of spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,1'-cyclobutane];hydrochloride?
The InChIKey is SISLUJBPOBFALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO.ClH/c1-2-5-11-10(4-1)8-13-9-12(14-11)6-3-7-12;/h1-2,4-5,13H,3,6-9H2;1H.
What are the key properties of spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,1'-cyclobutane];hydrochloride?
spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,1'-cyclobutane];hydrochloride has a molecular weight of 225.72 g/mol, XLogP of 2.51, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[4,5-dihydro-3H-1,4-benzoxazepine-2,1'-cyclobutane];hydrochloride is sourced from PubChem (CID 126838700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).