7-chloro-5-methyl-1-(2,3,4,5,6-pentadeuteriophenyl)-1,5-benzodiazepine-2,4-dione

C16H13ClN2O2 — CID 169437579

IUPAC7-chloro-5-methyl-1-(2,3,4,5,6-pentadeuteriophenyl)-1,5-benzodiazepine-2,4-dione
SMILES[2H]c1c([2H])c([2H])c(N2C(=O)CC(=O)N(C)c3cc(Cl)ccc32)c([2H])c1[2H]
InChIInChI=1S/C16H13ClN2O2/c1-18-14-9-11(17)7-8-13(14)19(16(21)10-15(18)20)12-5-3-2-4-6-12/h2-9H,10H2,1H3/i2D,3D,4D,5D,6D
InChIKeyCFQSNGPGPDIAQQ-VIQYUKPQSA-N
MW305.78 g/mol
LogP3.37
Rot. Bonds1

About 7-chloro-5-methyl-1-(2,3,4,5,6-pentadeuteriophenyl)-1,5-benzodiazepine-2,4-dione

7-chloro-5-methyl-1-(2,3,4,5,6-pentadeuteriophenyl)-1,5-benzodiazepine-2,4-dione (PubChem CID 169437579) has the molecular formula C16H13ClN2O2 and a molecular weight of 305.78 g/mol. Its IUPAC name is 7-chloro-5-methyl-1-(2,3,4,5,6-pentadeuteriophenyl)-1,5-benzodiazepine-2,4-dione.

Molecular Properties

Compound Name7-chloro-5-methyl-1-(2,3,4,5,6-pentadeuteriophenyl)-1,5-benzodiazepine-2,4-dione
PubChem CID169437579
Molecular FormulaC16H13ClN2O2
Molecular Weight305.78 g/mol
Exact Mass305.10
IUPAC Name7-chloro-5-methyl-1-(2,3,4,5,6-pentadeuteriophenyl)-1,5-benzodiazepine-2,4-dione
SMILES[2H]c1c([2H])c([2H])c(N2C(=O)CC(=O)N(C)c3cc(Cl)ccc32)c([2H])c1[2H]
InChIInChI=1S/C16H13ClN2O2/c1-18-14-9-11(17)7-8-13(14)19(16(21)10-15(18)20)12-5-3-2-4-6-12/h2-9H,10H2,1H3/i2D,3D,4D,5D,6D
InChIKeyCFQSNGPGPDIAQQ-VIQYUKPQSA-N
XLogP3.37
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.78
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 7-chloro-5-methyl-1-(2,3,4,5,6-pentadeuteriophenyl)-1,5-benzodiazepine-2,4-dione?
The IUPAC name of 7-chloro-5-methyl-1-(2,3,4,5,6-pentadeuteriophenyl)-1,5-benzodiazepine-2,4-dione (CID 169437579) is 7-chloro-5-methyl-1-(2,3,4,5,6-pentadeuteriophenyl)-1,5-benzodiazepine-2,4-dione.
What is the SMILES notation for 7-chloro-5-methyl-1-(2,3,4,5,6-pentadeuteriophenyl)-1,5-benzodiazepine-2,4-dione?
The canonical SMILES for 7-chloro-5-methyl-1-(2,3,4,5,6-pentadeuteriophenyl)-1,5-benzodiazepine-2,4-dione is [2H]c1c([2H])c([2H])c(N2C(=O)CC(=O)N(C)c3cc(Cl)ccc32)c([2H])c1[2H].
What is the InChIKey of 7-chloro-5-methyl-1-(2,3,4,5,6-pentadeuteriophenyl)-1,5-benzodiazepine-2,4-dione?
The InChIKey is CFQSNGPGPDIAQQ-VIQYUKPQSA-N. The full InChI is InChI=1S/C16H13ClN2O2/c1-18-14-9-11(17)7-8-13(14)19(16(21)10-15(18)20)12-5-3-2-4-6-12/h2-9H,10H2,1H3/i2D,3D,4D,5D,6D.
What are the key properties of 7-chloro-5-methyl-1-(2,3,4,5,6-pentadeuteriophenyl)-1,5-benzodiazepine-2,4-dione?
7-chloro-5-methyl-1-(2,3,4,5,6-pentadeuteriophenyl)-1,5-benzodiazepine-2,4-dione has a molecular weight of 305.78 g/mol, XLogP of 3.37, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-methyl-1-(2,3,4,5,6-pentadeuteriophenyl)-1,5-benzodiazepine-2,4-dione is sourced from PubChem (CID 169437579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).