8-chloro-3-methyl-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;hydrochloride

C9H12Cl2N2O — CID 87336665

IUPAC8-chloro-3-methyl-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;hydrochloride
SMILESCC1COc2nc(Cl)ccc2CN1.Cl
InChIInChI=1S/C9H11ClN2O.ClH/c1-6-5-13-9-7(4-11-6)2-3-8(10)12-9;/h2-3,6,11H,4-5H2,1H3;1H
InChIKeyPUUCRIMPTCPFFH-UHFFFAOYSA-N
MW235.11 g/mol
LogP2.03
Rot. Bonds

About 8-chloro-3-methyl-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;hydrochloride

8-chloro-3-methyl-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;hydrochloride (PubChem CID 87336665) has the molecular formula C9H12Cl2N2O and a molecular weight of 235.11 g/mol. Its IUPAC name is 8-chloro-3-methyl-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;hydrochloride.

Molecular Properties

Compound Name8-chloro-3-methyl-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;hydrochloride
PubChem CID87336665
Molecular FormulaC9H12Cl2N2O
Molecular Weight235.11 g/mol
Exact Mass234.03
IUPAC Name8-chloro-3-methyl-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;hydrochloride
SMILESCC1COc2nc(Cl)ccc2CN1.Cl
InChIInChI=1S/C9H11ClN2O.ClH/c1-6-5-13-9-7(4-11-6)2-3-8(10)12-9;/h2-3,6,11H,4-5H2,1H3;1H
InChIKeyPUUCRIMPTCPFFH-UHFFFAOYSA-N
XLogP2.03
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.11
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-methyl-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;hydrochloride?
The IUPAC name of 8-chloro-3-methyl-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;hydrochloride (CID 87336665) is 8-chloro-3-methyl-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;hydrochloride.
What is the SMILES notation for 8-chloro-3-methyl-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;hydrochloride?
The canonical SMILES for 8-chloro-3-methyl-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;hydrochloride is CC1COc2nc(Cl)ccc2CN1.Cl.
What is the InChIKey of 8-chloro-3-methyl-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;hydrochloride?
The InChIKey is PUUCRIMPTCPFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O.ClH/c1-6-5-13-9-7(4-11-6)2-3-8(10)12-9;/h2-3,6,11H,4-5H2,1H3;1H.
What are the key properties of 8-chloro-3-methyl-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;hydrochloride?
8-chloro-3-methyl-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;hydrochloride has a molecular weight of 235.11 g/mol, XLogP of 2.03, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-methyl-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;hydrochloride is sourced from PubChem (CID 87336665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).