dipotassium;7-chloro-2-oxo-5-(2,3,4,5,6-pentadeuteriophenyl)-1,3-dihydro-1,4-benzodiazepine-3-carboxylate;hydroxide

C16H11ClK2N2O4 — CID 71314961

IUPACdipotassium;7-chloro-2-oxo-5-(2,3,4,5,6-pentadeuteriophenyl)-1,3-dihydro-1,4-benzodiazepine-3-carboxylate;hydroxide
SMILES[2H]c1c([2H])c([2H])c(C2=NC(C(=O)[O-])C(=O)Nc3ccc(Cl)cc32)c([2H])c1[2H].[K+].[K+].[OH-]
InChIInChI=1S/C16H11ClN2O3.2K.H2O/c17-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)19-14(16(21)22)15(20)18-12;;;/h1-8,14H,(H,18,20)(H,21,22);;;1H2/q;2*+1;/p-2/i1D,2D,3D,4D,5D;;;
InChIKeyQCHSEDTUUKDTIG-ATZCPYNGSA-L
MW413.95 g/mol
LogP-4.92
Rot. Bonds2

About dipotassium;7-chloro-2-oxo-5-(2,3,4,5,6-pentadeuteriophenyl)-1,3-dihydro-1,4-benzodiazepine-3-carboxylate;hydroxide

dipotassium;7-chloro-2-oxo-5-(2,3,4,5,6-pentadeuteriophenyl)-1,3-dihydro-1,4-benzodiazepine-3-carboxylate;hydroxide (PubChem CID 71314961) has the molecular formula C16H11ClK2N2O4 and a molecular weight of 413.95 g/mol. Its IUPAC name is dipotassium;7-chloro-2-oxo-5-(2,3,4,5,6-pentadeuteriophenyl)-1,3-dihydro-1,4-benzodiazepine-3-carboxylate;hydroxide.

Molecular Properties

Compound Namedipotassium;7-chloro-2-oxo-5-(2,3,4,5,6-pentadeuteriophenyl)-1,3-dihydro-1,4-benzodiazepine-3-carboxylate;hydroxide
PubChem CID71314961
Molecular FormulaC16H11ClK2N2O4
Molecular Weight413.95 g/mol
Exact Mass413.00
IUPAC Namedipotassium;7-chloro-2-oxo-5-(2,3,4,5,6-pentadeuteriophenyl)-1,3-dihydro-1,4-benzodiazepine-3-carboxylate;hydroxide
SMILES[2H]c1c([2H])c([2H])c(C2=NC(C(=O)[O-])C(=O)Nc3ccc(Cl)cc32)c([2H])c1[2H].[K+].[K+].[OH-]
InChIInChI=1S/C16H11ClN2O3.2K.H2O/c17-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)19-14(16(21)22)15(20)18-12;;;/h1-8,14H,(H,18,20)(H,21,22);;;1H2/q;2*+1;/p-2/i1D,2D,3D,4D,5D;;;
InChIKeyQCHSEDTUUKDTIG-ATZCPYNGSA-L
XLogP-4.92
TPSA111.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.95
LogP ≤ 5-4.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dipotassium;7-chloro-2-oxo-5-(2,3,4,5,6-pentadeuteriophenyl)-1,3-dihydro-1,4-benzodiazepine-3-carboxylate;hydroxide?
The IUPAC name of dipotassium;7-chloro-2-oxo-5-(2,3,4,5,6-pentadeuteriophenyl)-1,3-dihydro-1,4-benzodiazepine-3-carboxylate;hydroxide (CID 71314961) is dipotassium;7-chloro-2-oxo-5-(2,3,4,5,6-pentadeuteriophenyl)-1,3-dihydro-1,4-benzodiazepine-3-carboxylate;hydroxide.
What is the SMILES notation for dipotassium;7-chloro-2-oxo-5-(2,3,4,5,6-pentadeuteriophenyl)-1,3-dihydro-1,4-benzodiazepine-3-carboxylate;hydroxide?
The canonical SMILES for dipotassium;7-chloro-2-oxo-5-(2,3,4,5,6-pentadeuteriophenyl)-1,3-dihydro-1,4-benzodiazepine-3-carboxylate;hydroxide is [2H]c1c([2H])c([2H])c(C2=NC(C(=O)[O-])C(=O)Nc3ccc(Cl)cc32)c([2H])c1[2H].[K+].[K+].[OH-].
What is the InChIKey of dipotassium;7-chloro-2-oxo-5-(2,3,4,5,6-pentadeuteriophenyl)-1,3-dihydro-1,4-benzodiazepine-3-carboxylate;hydroxide?
The InChIKey is QCHSEDTUUKDTIG-ATZCPYNGSA-L. The full InChI is InChI=1S/C16H11ClN2O3.2K.H2O/c17-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)19-14(16(21)22)15(20)18-12;;;/h1-8,14H,(H,18,20)(H,21,22);;;1H2/q;2*+1;/p-2/i1D,2D,3D,4D,5D;;;.
What are the key properties of dipotassium;7-chloro-2-oxo-5-(2,3,4,5,6-pentadeuteriophenyl)-1,3-dihydro-1,4-benzodiazepine-3-carboxylate;hydroxide?
dipotassium;7-chloro-2-oxo-5-(2,3,4,5,6-pentadeuteriophenyl)-1,3-dihydro-1,4-benzodiazepine-3-carboxylate;hydroxide has a molecular weight of 413.95 g/mol, XLogP of -4.92, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;7-chloro-2-oxo-5-(2,3,4,5,6-pentadeuteriophenyl)-1,3-dihydro-1,4-benzodiazepine-3-carboxylate;hydroxide is sourced from PubChem (CID 71314961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).