7-chloro-5-(2,3,4,5,6-pentadeuteriophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one

C15H11ClN2O — CID 46781161

IUPAC7-chloro-5-(2,3,4,5,6-pentadeuteriophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one
SMILES[2H]c1c([2H])c([2H])c(C2=NCC(=O)Nc3ccc(Cl)cc32)c([2H])c1[2H]
InChIInChI=1S/C15H11ClN2O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19)/i1D,2D,3D,4D,5D
InChIKeyAKPLHCDWDRPJGD-RALIUCGRSA-N
MW275.75 g/mol
LogP3.13
Rot. Bonds1

About 7-chloro-5-(2,3,4,5,6-pentadeuteriophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one

7-chloro-5-(2,3,4,5,6-pentadeuteriophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 46781161) has the molecular formula C15H11ClN2O and a molecular weight of 275.75 g/mol. Its IUPAC name is 7-chloro-5-(2,3,4,5,6-pentadeuteriophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-chloro-5-(2,3,4,5,6-pentadeuteriophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID46781161
Molecular FormulaC15H11ClN2O
Molecular Weight275.75 g/mol
Exact Mass275.09
IUPAC Name7-chloro-5-(2,3,4,5,6-pentadeuteriophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one
SMILES[2H]c1c([2H])c([2H])c(C2=NCC(=O)Nc3ccc(Cl)cc32)c([2H])c1[2H]
InChIInChI=1S/C15H11ClN2O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19)/i1D,2D,3D,4D,5D
InChIKeyAKPLHCDWDRPJGD-RALIUCGRSA-N
XLogP3.13
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.75
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Diazepam
CID 3016
Nordiazepam
CID 2997
Clonazepam
CID 2802
Flurazepam
CID 3393
Oxazepam
CID 4616
Lorazepam
CID 3958
Ro 5-4864
CID 1688
Desalkylflurazepam
CID 4540
Prazepam
CID 4890
Temazepam
CID 5391
Delorazepam
CID 17925
Clorazepate
CID 2809

Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-(2,3,4,5,6-pentadeuteriophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of 7-chloro-5-(2,3,4,5,6-pentadeuteriophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one (CID 46781161) is 7-chloro-5-(2,3,4,5,6-pentadeuteriophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-chloro-5-(2,3,4,5,6-pentadeuteriophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-chloro-5-(2,3,4,5,6-pentadeuteriophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one is [2H]c1c([2H])c([2H])c(C2=NCC(=O)Nc3ccc(Cl)cc32)c([2H])c1[2H].
What is the InChIKey of 7-chloro-5-(2,3,4,5,6-pentadeuteriophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is AKPLHCDWDRPJGD-RALIUCGRSA-N. The full InChI is InChI=1S/C15H11ClN2O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19)/i1D,2D,3D,4D,5D.
What are the key properties of 7-chloro-5-(2,3,4,5,6-pentadeuteriophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one?
7-chloro-5-(2,3,4,5,6-pentadeuteriophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 275.75 g/mol, XLogP of 3.13, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-(2,3,4,5,6-pentadeuteriophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 46781161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).