7-chloro-5-(2-chlorophenyl)-3-(3-methylimidazol-3-ium-1-yl)-1,3-dihydro-1,4-benzodiazepin-2-one chloride

C19H15Cl3N4O — CID 3040900

IUPAC7-chloro-5-(2-chlorophenyl)-3-(3-methylimidazol-3-ium-1-yl)-1,3-dihydro-1,4-benzodiazepin-2-one chloride
SMILESC[n+]1ccn(C2N=C(c3ccccc3Cl)c3cc(Cl)ccc3NC2=O)c1.[Cl-]
InChIInChI=1S/C19H14Cl2N4O.ClH/c1-24-8-9-25(11-24)18-19(26)22-16-7-6-12(20)10-14(16)17(23-18)13-4-2-3-5-15(13)21;/h2-11,18H,1H3;1H
InChIKeyCMCZRCTXJNNGMK-UHFFFAOYSA-N
MW421.72 g/mol
LogP0.61
Rot. Bonds2

About 7-chloro-5-(2-chlorophenyl)-3-(3-methylimidazol-3-ium-1-yl)-1,3-dihydro-1,4-benzodiazepin-2-one chloride

7-chloro-5-(2-chlorophenyl)-3-(3-methylimidazol-3-ium-1-yl)-1,3-dihydro-1,4-benzodiazepin-2-one chloride (PubChem CID 3040900) has the molecular formula C19H15Cl3N4O and a molecular weight of 421.72 g/mol. Its IUPAC name is 7-chloro-5-(2-chlorophenyl)-3-(3-methylimidazol-3-ium-1-yl)-1,3-dihydro-1,4-benzodiazepin-2-one chloride.

Molecular Properties

Compound Name7-chloro-5-(2-chlorophenyl)-3-(3-methylimidazol-3-ium-1-yl)-1,3-dihydro-1,4-benzodiazepin-2-one chloride
PubChem CID3040900
Molecular FormulaC19H15Cl3N4O
Molecular Weight421.72 g/mol
Exact Mass420.03
IUPAC Name7-chloro-5-(2-chlorophenyl)-3-(3-methylimidazol-3-ium-1-yl)-1,3-dihydro-1,4-benzodiazepin-2-one chloride
SMILESC[n+]1ccn(C2N=C(c3ccccc3Cl)c3cc(Cl)ccc3NC2=O)c1.[Cl-]
InChIInChI=1S/C19H14Cl2N4O.ClH/c1-24-8-9-25(11-24)18-19(26)22-16-7-6-12(20)10-14(16)17(23-18)13-4-2-3-5-15(13)21;/h2-11,18H,1H3;1H
InChIKeyCMCZRCTXJNNGMK-UHFFFAOYSA-N
XLogP0.61
TPSA50.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.72
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 7-chloro-5-(2-chlorophenyl)-3-(3-methylimidazol-3-ium-1-yl)-1,3-dihydro-1,4-benzodiazepin-2-one chloride 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 7-chloro-5-(2-chlorophenyl)-3-(3-methylimidazol-3-ium-1-yl)-1,3-dihydro-1,4-benzodiazepin-2-one chloride?
The IUPAC name of 7-chloro-5-(2-chlorophenyl)-3-(3-methylimidazol-3-ium-1-yl)-1,3-dihydro-1,4-benzodiazepin-2-one chloride (CID 3040900) is 7-chloro-5-(2-chlorophenyl)-3-(3-methylimidazol-3-ium-1-yl)-1,3-dihydro-1,4-benzodiazepin-2-one chloride.
What is the SMILES notation for 7-chloro-5-(2-chlorophenyl)-3-(3-methylimidazol-3-ium-1-yl)-1,3-dihydro-1,4-benzodiazepin-2-one chloride?
The canonical SMILES for 7-chloro-5-(2-chlorophenyl)-3-(3-methylimidazol-3-ium-1-yl)-1,3-dihydro-1,4-benzodiazepin-2-one chloride is C[n+]1ccn(C2N=C(c3ccccc3Cl)c3cc(Cl)ccc3NC2=O)c1.[Cl-].
What is the InChIKey of 7-chloro-5-(2-chlorophenyl)-3-(3-methylimidazol-3-ium-1-yl)-1,3-dihydro-1,4-benzodiazepin-2-one chloride?
The InChIKey is CMCZRCTXJNNGMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2N4O.ClH/c1-24-8-9-25(11-24)18-19(26)22-16-7-6-12(20)10-14(16)17(23-18)13-4-2-3-5-15(13)21;/h2-11,18H,1H3;1H.
What are the key properties of 7-chloro-5-(2-chlorophenyl)-3-(3-methylimidazol-3-ium-1-yl)-1,3-dihydro-1,4-benzodiazepin-2-one chloride?
7-chloro-5-(2-chlorophenyl)-3-(3-methylimidazol-3-ium-1-yl)-1,3-dihydro-1,4-benzodiazepin-2-one chloride has a molecular weight of 421.72 g/mol, XLogP of 0.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-(2-chlorophenyl)-3-(3-methylimidazol-3-ium-1-yl)-1,3-dihydro-1,4-benzodiazepin-2-one chloride is sourced from PubChem (CID 3040900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).