8-(chloromethyl)-3,3-dimethyl-9-phenylmethoxy-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridine;hydrochloride

C18H21Cl2NO3 — CID 90672146

IUPAC8-(chloromethyl)-3,3-dimethyl-9-phenylmethoxy-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridine;hydrochloride
SMILESCC1(C)OCc2cnc(CCl)c(OCc3ccccc3)c2CO1.Cl
InChIInChI=1S/C18H20ClNO3.ClH/c1-18(2)22-11-14-9-20-16(8-19)17(15(14)12-23-18)21-10-13-6-4-3-5-7-13;/h3-7,9H,8,10-12H2,1-2H3;1H
InChIKeyFXEGSGUKNAVNGD-UHFFFAOYSA-N
MW370.28 g/mol
LogP4.60
Rot. Bonds4

About 8-(chloromethyl)-3,3-dimethyl-9-phenylmethoxy-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridine;hydrochloride

8-(chloromethyl)-3,3-dimethyl-9-phenylmethoxy-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridine;hydrochloride (PubChem CID 90672146) has the molecular formula C18H21Cl2NO3 and a molecular weight of 370.28 g/mol. Its IUPAC name is 8-(chloromethyl)-3,3-dimethyl-9-phenylmethoxy-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridine;hydrochloride.

Molecular Properties

Compound Name8-(chloromethyl)-3,3-dimethyl-9-phenylmethoxy-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridine;hydrochloride
PubChem CID90672146
Molecular FormulaC18H21Cl2NO3
Molecular Weight370.28 g/mol
Exact Mass369.09
IUPAC Name8-(chloromethyl)-3,3-dimethyl-9-phenylmethoxy-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridine;hydrochloride
SMILESCC1(C)OCc2cnc(CCl)c(OCc3ccccc3)c2CO1.Cl
InChIInChI=1S/C18H20ClNO3.ClH/c1-18(2)22-11-14-9-20-16(8-19)17(15(14)12-23-18)21-10-13-6-4-3-5-7-13;/h3-7,9H,8,10-12H2,1-2H3;1H
InChIKeyFXEGSGUKNAVNGD-UHFFFAOYSA-N
XLogP4.60
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.28
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 8-(chloromethyl)-3,3-dimethyl-9-phenylmethoxy-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridine;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 8-(chloromethyl)-3,3-dimethyl-9-phenylmethoxy-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridine;hydrochloride?
The IUPAC name of 8-(chloromethyl)-3,3-dimethyl-9-phenylmethoxy-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridine;hydrochloride (CID 90672146) is 8-(chloromethyl)-3,3-dimethyl-9-phenylmethoxy-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridine;hydrochloride.
What is the SMILES notation for 8-(chloromethyl)-3,3-dimethyl-9-phenylmethoxy-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridine;hydrochloride?
The canonical SMILES for 8-(chloromethyl)-3,3-dimethyl-9-phenylmethoxy-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridine;hydrochloride is CC1(C)OCc2cnc(CCl)c(OCc3ccccc3)c2CO1.Cl.
What is the InChIKey of 8-(chloromethyl)-3,3-dimethyl-9-phenylmethoxy-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridine;hydrochloride?
The InChIKey is FXEGSGUKNAVNGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO3.ClH/c1-18(2)22-11-14-9-20-16(8-19)17(15(14)12-23-18)21-10-13-6-4-3-5-7-13;/h3-7,9H,8,10-12H2,1-2H3;1H.
What are the key properties of 8-(chloromethyl)-3,3-dimethyl-9-phenylmethoxy-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridine;hydrochloride?
8-(chloromethyl)-3,3-dimethyl-9-phenylmethoxy-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridine;hydrochloride has a molecular weight of 370.28 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(chloromethyl)-3,3-dimethyl-9-phenylmethoxy-1,5-dihydro-[1,3]dioxepino[5,6-c]pyridine;hydrochloride is sourced from PubChem (CID 90672146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).