3-[7-chloro-5-(2-fluorophenyl)-2-oxo-4,5-dihydro-3H-1,4-benzodiazepin-4-ium-1-yl]propyl-dimethylazanium dichloride

C20H25Cl3FN3O — CID 20020

IUPAC3-[7-chloro-5-(2-fluorophenyl)-2-oxo-4,5-dihydro-3H-1,4-benzodiazepin-4-ium-1-yl]propyl-dimethylazanium dichloride
SMILESC[NH+](C)CCCN1C(=O)C[NH2+]C(c2ccccc2F)c2cc(Cl)ccc21.[Cl-].[Cl-]
InChIInChI=1S/C20H23ClFN3O.2ClH/c1-24(2)10-5-11-25-18-9-8-14(21)12-16(18)20(23-13-19(25)26)15-6-3-4-7-17(15)22;;/h3-4,6-9,12,20,23H,5,10-11,13H2,1-2H3;2*1H
InChIKeyVQCCXQMATDFPMG-UHFFFAOYSA-N
MW448.80 g/mol
LogP-4.98
Rot. Bonds5

About 3-[7-chloro-5-(2-fluorophenyl)-2-oxo-4,5-dihydro-3H-1,4-benzodiazepin-4-ium-1-yl]propyl-dimethylazanium dichloride

3-[7-chloro-5-(2-fluorophenyl)-2-oxo-4,5-dihydro-3H-1,4-benzodiazepin-4-ium-1-yl]propyl-dimethylazanium dichloride (PubChem CID 20020) has the molecular formula C20H25Cl3FN3O and a molecular weight of 448.80 g/mol. Its IUPAC name is 3-[7-chloro-5-(2-fluorophenyl)-2-oxo-4,5-dihydro-3H-1,4-benzodiazepin-4-ium-1-yl]propyl-dimethylazanium dichloride.

Molecular Properties

Compound Name3-[7-chloro-5-(2-fluorophenyl)-2-oxo-4,5-dihydro-3H-1,4-benzodiazepin-4-ium-1-yl]propyl-dimethylazanium dichloride
PubChem CID20020
Molecular FormulaC20H25Cl3FN3O
Molecular Weight448.80 g/mol
Exact Mass447.10
IUPAC Name3-[7-chloro-5-(2-fluorophenyl)-2-oxo-4,5-dihydro-3H-1,4-benzodiazepin-4-ium-1-yl]propyl-dimethylazanium dichloride
SMILESC[NH+](C)CCCN1C(=O)C[NH2+]C(c2ccccc2F)c2cc(Cl)ccc21.[Cl-].[Cl-]
InChIInChI=1S/C20H23ClFN3O.2ClH/c1-24(2)10-5-11-25-18-9-8-14(21)12-16(18)20(23-13-19(25)26)15-6-3-4-7-17(15)22;;/h3-4,6-9,12,20,23H,5,10-11,13H2,1-2H3;2*1H
InChIKeyVQCCXQMATDFPMG-UHFFFAOYSA-N
XLogP-4.98
TPSA41.36 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.80
LogP ≤ 5-4.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[7-chloro-5-(2-fluorophenyl)-2-oxo-4,5-dihydro-3H-1,4-benzodiazepin-4-ium-1-yl]propyl-dimethylazanium dichloride?
The IUPAC name of 3-[7-chloro-5-(2-fluorophenyl)-2-oxo-4,5-dihydro-3H-1,4-benzodiazepin-4-ium-1-yl]propyl-dimethylazanium dichloride (CID 20020) is 3-[7-chloro-5-(2-fluorophenyl)-2-oxo-4,5-dihydro-3H-1,4-benzodiazepin-4-ium-1-yl]propyl-dimethylazanium dichloride.
What is the SMILES notation for 3-[7-chloro-5-(2-fluorophenyl)-2-oxo-4,5-dihydro-3H-1,4-benzodiazepin-4-ium-1-yl]propyl-dimethylazanium dichloride?
The canonical SMILES for 3-[7-chloro-5-(2-fluorophenyl)-2-oxo-4,5-dihydro-3H-1,4-benzodiazepin-4-ium-1-yl]propyl-dimethylazanium dichloride is C[NH+](C)CCCN1C(=O)C[NH2+]C(c2ccccc2F)c2cc(Cl)ccc21.[Cl-].[Cl-].
What is the InChIKey of 3-[7-chloro-5-(2-fluorophenyl)-2-oxo-4,5-dihydro-3H-1,4-benzodiazepin-4-ium-1-yl]propyl-dimethylazanium dichloride?
The InChIKey is VQCCXQMATDFPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClFN3O.2ClH/c1-24(2)10-5-11-25-18-9-8-14(21)12-16(18)20(23-13-19(25)26)15-6-3-4-7-17(15)22;;/h3-4,6-9,12,20,23H,5,10-11,13H2,1-2H3;2*1H.
What are the key properties of 3-[7-chloro-5-(2-fluorophenyl)-2-oxo-4,5-dihydro-3H-1,4-benzodiazepin-4-ium-1-yl]propyl-dimethylazanium dichloride?
3-[7-chloro-5-(2-fluorophenyl)-2-oxo-4,5-dihydro-3H-1,4-benzodiazepin-4-ium-1-yl]propyl-dimethylazanium dichloride has a molecular weight of 448.80 g/mol, XLogP of -4.98, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-chloro-5-(2-fluorophenyl)-2-oxo-4,5-dihydro-3H-1,4-benzodiazepin-4-ium-1-yl]propyl-dimethylazanium dichloride is sourced from PubChem (CID 20020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).