bis(1-[5-(3-fluorophenyl)-2,3-dihydro-1,4-benzoxazepin-3-yl]-N,N-dimethylmethanamine);trihydrochloride

C36H41Cl3F2N4O2 — CID 3068677

IUPACbis(1-[5-(3-fluorophenyl)-2,3-dihydro-1,4-benzoxazepin-3-yl]-N,N-dimethylmethanamine);trihydrochloride
SMILESCN(C)CC1COc2ccccc2C(c2cccc(F)c2)=N1.CN(C)CC1COc2ccccc2C(c2cccc(F)c2)=N1.Cl.Cl.Cl
InChIInChI=1S/2C18H19FN2O.3ClH/c2*1-21(2)11-15-12-22-17-9-4-3-8-16(17)18(20-15)13-6-5-7-14(19)10-13;;;/h2*3-10,15H,11-12H2,1-2H3;3*1H
InChIKeyFMXVQOLPPMJMKB-UHFFFAOYSA-N
MW706.11 g/mol
LogP7.24
Rot. Bonds6

About bis(1-[5-(3-fluorophenyl)-2,3-dihydro-1,4-benzoxazepin-3-yl]-N,N-dimethylmethanamine);trihydrochloride

bis(1-[5-(3-fluorophenyl)-2,3-dihydro-1,4-benzoxazepin-3-yl]-N,N-dimethylmethanamine);trihydrochloride (PubChem CID 3068677) has the molecular formula C36H41Cl3F2N4O2 and a molecular weight of 706.11 g/mol. Its IUPAC name is bis(1-[5-(3-fluorophenyl)-2,3-dihydro-1,4-benzoxazepin-3-yl]-N,N-dimethylmethanamine);trihydrochloride.

Molecular Properties

Compound Namebis(1-[5-(3-fluorophenyl)-2,3-dihydro-1,4-benzoxazepin-3-yl]-N,N-dimethylmethanamine);trihydrochloride
PubChem CID3068677
Molecular FormulaC36H41Cl3F2N4O2
Molecular Weight706.11 g/mol
Exact Mass704.23
IUPAC Namebis(1-[5-(3-fluorophenyl)-2,3-dihydro-1,4-benzoxazepin-3-yl]-N,N-dimethylmethanamine);trihydrochloride
SMILESCN(C)CC1COc2ccccc2C(c2cccc(F)c2)=N1.CN(C)CC1COc2ccccc2C(c2cccc(F)c2)=N1.Cl.Cl.Cl
InChIInChI=1S/2C18H19FN2O.3ClH/c2*1-21(2)11-15-12-22-17-9-4-3-8-16(17)18(20-15)13-6-5-7-14(19)10-13;;;/h2*3-10,15H,11-12H2,1-2H3;3*1H
InChIKeyFMXVQOLPPMJMKB-UHFFFAOYSA-N
XLogP7.24
TPSA49.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.11
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of bis(1-[5-(3-fluorophenyl)-2,3-dihydro-1,4-benzoxazepin-3-yl]-N,N-dimethylmethanamine);trihydrochloride?
The IUPAC name of bis(1-[5-(3-fluorophenyl)-2,3-dihydro-1,4-benzoxazepin-3-yl]-N,N-dimethylmethanamine);trihydrochloride (CID 3068677) is bis(1-[5-(3-fluorophenyl)-2,3-dihydro-1,4-benzoxazepin-3-yl]-N,N-dimethylmethanamine);trihydrochloride.
What is the SMILES notation for bis(1-[5-(3-fluorophenyl)-2,3-dihydro-1,4-benzoxazepin-3-yl]-N,N-dimethylmethanamine);trihydrochloride?
The canonical SMILES for bis(1-[5-(3-fluorophenyl)-2,3-dihydro-1,4-benzoxazepin-3-yl]-N,N-dimethylmethanamine);trihydrochloride is CN(C)CC1COc2ccccc2C(c2cccc(F)c2)=N1.CN(C)CC1COc2ccccc2C(c2cccc(F)c2)=N1.Cl.Cl.Cl.
What is the InChIKey of bis(1-[5-(3-fluorophenyl)-2,3-dihydro-1,4-benzoxazepin-3-yl]-N,N-dimethylmethanamine);trihydrochloride?
The InChIKey is FMXVQOLPPMJMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H19FN2O.3ClH/c2*1-21(2)11-15-12-22-17-9-4-3-8-16(17)18(20-15)13-6-5-7-14(19)10-13;;;/h2*3-10,15H,11-12H2,1-2H3;3*1H.
What are the key properties of bis(1-[5-(3-fluorophenyl)-2,3-dihydro-1,4-benzoxazepin-3-yl]-N,N-dimethylmethanamine);trihydrochloride?
bis(1-[5-(3-fluorophenyl)-2,3-dihydro-1,4-benzoxazepin-3-yl]-N,N-dimethylmethanamine);trihydrochloride has a molecular weight of 706.11 g/mol, XLogP of 7.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-[5-(3-fluorophenyl)-2,3-dihydro-1,4-benzoxazepin-3-yl]-N,N-dimethylmethanamine);trihydrochloride is sourced from PubChem (CID 3068677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).