7-[3-(difluoromethoxy)-4-methoxyphenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine;hydrochloride

C17H18ClF2NO3 — CID 67616829

IUPAC7-[3-(difluoromethoxy)-4-methoxyphenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine;hydrochloride
SMILESCOc1ccc(-c2ccc3c(c2)CNCCO3)cc1OC(F)F.Cl
InChIInChI=1S/C17H17F2NO3.ClH/c1-21-15-5-3-12(9-16(15)23-17(18)19)11-2-4-14-13(8-11)10-20-6-7-22-14;/h2-5,8-9,17,20H,6-7,10H2,1H3;1H
InChIKeyGMXBNCRMCPALQC-UHFFFAOYSA-N
MW357.78 g/mol
LogP3.87
Rot. Bonds4

About 7-[3-(difluoromethoxy)-4-methoxyphenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine;hydrochloride

7-[3-(difluoromethoxy)-4-methoxyphenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine;hydrochloride (PubChem CID 67616829) has the molecular formula C17H18ClF2NO3 and a molecular weight of 357.78 g/mol. Its IUPAC name is 7-[3-(difluoromethoxy)-4-methoxyphenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine;hydrochloride.

Molecular Properties

Compound Name7-[3-(difluoromethoxy)-4-methoxyphenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine;hydrochloride
PubChem CID67616829
Molecular FormulaC17H18ClF2NO3
Molecular Weight357.78 g/mol
Exact Mass357.09
IUPAC Name7-[3-(difluoromethoxy)-4-methoxyphenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine;hydrochloride
SMILESCOc1ccc(-c2ccc3c(c2)CNCCO3)cc1OC(F)F.Cl
InChIInChI=1S/C17H17F2NO3.ClH/c1-21-15-5-3-12(9-16(15)23-17(18)19)11-2-4-14-13(8-11)10-20-6-7-22-14;/h2-5,8-9,17,20H,6-7,10H2,1H3;1H
InChIKeyGMXBNCRMCPALQC-UHFFFAOYSA-N
XLogP3.87
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.78
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[3-(difluoromethoxy)-4-methoxyphenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine;hydrochloride?
The IUPAC name of 7-[3-(difluoromethoxy)-4-methoxyphenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine;hydrochloride (CID 67616829) is 7-[3-(difluoromethoxy)-4-methoxyphenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine;hydrochloride.
What is the SMILES notation for 7-[3-(difluoromethoxy)-4-methoxyphenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine;hydrochloride?
The canonical SMILES for 7-[3-(difluoromethoxy)-4-methoxyphenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine;hydrochloride is COc1ccc(-c2ccc3c(c2)CNCCO3)cc1OC(F)F.Cl.
What is the InChIKey of 7-[3-(difluoromethoxy)-4-methoxyphenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine;hydrochloride?
The InChIKey is GMXBNCRMCPALQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2NO3.ClH/c1-21-15-5-3-12(9-16(15)23-17(18)19)11-2-4-14-13(8-11)10-20-6-7-22-14;/h2-5,8-9,17,20H,6-7,10H2,1H3;1H.
What are the key properties of 7-[3-(difluoromethoxy)-4-methoxyphenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine;hydrochloride?
7-[3-(difluoromethoxy)-4-methoxyphenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine;hydrochloride has a molecular weight of 357.78 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(difluoromethoxy)-4-methoxyphenyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine;hydrochloride is sourced from PubChem (CID 67616829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).