7-chloro-5-(2-fluorophenyl)-1-[3-(methylamino)propyl]-3H-1,4-benzodiazepin-2-one;dihydrochloride

C19H21Cl3FN3O — CID 20165

IUPAC7-chloro-5-(2-fluorophenyl)-1-[3-(methylamino)propyl]-3H-1,4-benzodiazepin-2-one;dihydrochloride
SMILESCNCCCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21.Cl.Cl
InChIInChI=1S/C19H19ClFN3O.2ClH/c1-22-9-4-10-24-17-8-7-13(20)11-15(17)19(23-12-18(24)25)14-5-2-3-6-16(14)21;;/h2-3,5-8,11,22H,4,9-10,12H2,1H3;2*1H
InChIKeyQCJXYVJHRXGBMA-UHFFFAOYSA-N
MW432.75 g/mol
LogP4.12
Rot. Bonds5

About 7-chloro-5-(2-fluorophenyl)-1-[3-(methylamino)propyl]-3H-1,4-benzodiazepin-2-one;dihydrochloride

7-chloro-5-(2-fluorophenyl)-1-[3-(methylamino)propyl]-3H-1,4-benzodiazepin-2-one;dihydrochloride (PubChem CID 20165) has the molecular formula C19H21Cl3FN3O and a molecular weight of 432.75 g/mol. Its IUPAC name is 7-chloro-5-(2-fluorophenyl)-1-[3-(methylamino)propyl]-3H-1,4-benzodiazepin-2-one;dihydrochloride.

Molecular Properties

Compound Name7-chloro-5-(2-fluorophenyl)-1-[3-(methylamino)propyl]-3H-1,4-benzodiazepin-2-one;dihydrochloride
PubChem CID20165
Molecular FormulaC19H21Cl3FN3O
Molecular Weight432.75 g/mol
Exact Mass431.07
IUPAC Name7-chloro-5-(2-fluorophenyl)-1-[3-(methylamino)propyl]-3H-1,4-benzodiazepin-2-one;dihydrochloride
SMILESCNCCCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21.Cl.Cl
InChIInChI=1S/C19H19ClFN3O.2ClH/c1-22-9-4-10-24-17-8-7-13(20)11-15(17)19(23-12-18(24)25)14-5-2-3-6-16(14)21;;/h2-3,5-8,11,22H,4,9-10,12H2,1H3;2*1H
InChIKeyQCJXYVJHRXGBMA-UHFFFAOYSA-N
XLogP4.12
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.75
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-(2-fluorophenyl)-1-[3-(methylamino)propyl]-3H-1,4-benzodiazepin-2-one;dihydrochloride?
The IUPAC name of 7-chloro-5-(2-fluorophenyl)-1-[3-(methylamino)propyl]-3H-1,4-benzodiazepin-2-one;dihydrochloride (CID 20165) is 7-chloro-5-(2-fluorophenyl)-1-[3-(methylamino)propyl]-3H-1,4-benzodiazepin-2-one;dihydrochloride.
What is the SMILES notation for 7-chloro-5-(2-fluorophenyl)-1-[3-(methylamino)propyl]-3H-1,4-benzodiazepin-2-one;dihydrochloride?
The canonical SMILES for 7-chloro-5-(2-fluorophenyl)-1-[3-(methylamino)propyl]-3H-1,4-benzodiazepin-2-one;dihydrochloride is CNCCCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21.Cl.Cl.
What is the InChIKey of 7-chloro-5-(2-fluorophenyl)-1-[3-(methylamino)propyl]-3H-1,4-benzodiazepin-2-one;dihydrochloride?
The InChIKey is QCJXYVJHRXGBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFN3O.2ClH/c1-22-9-4-10-24-17-8-7-13(20)11-15(17)19(23-12-18(24)25)14-5-2-3-6-16(14)21;;/h2-3,5-8,11,22H,4,9-10,12H2,1H3;2*1H.
What are the key properties of 7-chloro-5-(2-fluorophenyl)-1-[3-(methylamino)propyl]-3H-1,4-benzodiazepin-2-one;dihydrochloride?
7-chloro-5-(2-fluorophenyl)-1-[3-(methylamino)propyl]-3H-1,4-benzodiazepin-2-one;dihydrochloride has a molecular weight of 432.75 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-(2-fluorophenyl)-1-[3-(methylamino)propyl]-3H-1,4-benzodiazepin-2-one;dihydrochloride is sourced from PubChem (CID 20165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).