7-amino-5-(2,3,4,5-tetradeuterio-6-fluorophenyl)-1-(trideuteriomethyl)-3H-1,4-benzodiazepin-2-one

C16H14FN3O — CID 117064910

IUPAC7-amino-5-(2,3,4,5-tetradeuterio-6-fluorophenyl)-1-(trideuteriomethyl)-3H-1,4-benzodiazepin-2-one
SMILES[2H]c1c([2H])c([2H])c(C2=NCC(=O)N(C([2H])([2H])[2H])c3ccc(N)cc32)c(F)c1[2H]
InChIInChI=1S/C16H14FN3O/c1-20-14-7-6-10(18)8-12(14)16(19-9-15(20)21)11-4-2-3-5-13(11)17/h2-8H,9,18H2,1H3/i1D3,2D,3D,4D,5D
InChIKeyLTCDLGUFORGHGY-AAYPNNLASA-N
MW290.35 g/mol
LogP2.22
Rot. Bonds2

About 7-amino-5-(2,3,4,5-tetradeuterio-6-fluorophenyl)-1-(trideuteriomethyl)-3H-1,4-benzodiazepin-2-one

7-amino-5-(2,3,4,5-tetradeuterio-6-fluorophenyl)-1-(trideuteriomethyl)-3H-1,4-benzodiazepin-2-one (PubChem CID 117064910) has the molecular formula C16H14FN3O and a molecular weight of 290.35 g/mol. Its IUPAC name is 7-amino-5-(2,3,4,5-tetradeuterio-6-fluorophenyl)-1-(trideuteriomethyl)-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-amino-5-(2,3,4,5-tetradeuterio-6-fluorophenyl)-1-(trideuteriomethyl)-3H-1,4-benzodiazepin-2-one
PubChem CID117064910
Molecular FormulaC16H14FN3O
Molecular Weight290.35 g/mol
Exact Mass290.16
IUPAC Name7-amino-5-(2,3,4,5-tetradeuterio-6-fluorophenyl)-1-(trideuteriomethyl)-3H-1,4-benzodiazepin-2-one
SMILES[2H]c1c([2H])c([2H])c(C2=NCC(=O)N(C([2H])([2H])[2H])c3ccc(N)cc32)c(F)c1[2H]
InChIInChI=1S/C16H14FN3O/c1-20-14-7-6-10(18)8-12(14)16(19-9-15(20)21)11-4-2-3-5-13(11)17/h2-8H,9,18H2,1H3/i1D3,2D,3D,4D,5D
InChIKeyLTCDLGUFORGHGY-AAYPNNLASA-N
XLogP2.22
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-amino-5-(2,3,4,5-tetradeuterio-6-fluorophenyl)-1-(trideuteriomethyl)-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 7-amino-5-(2,3,4,5-tetradeuterio-6-fluorophenyl)-1-(trideuteriomethyl)-3H-1,4-benzodiazepin-2-one (CID 117064910) is 7-amino-5-(2,3,4,5-tetradeuterio-6-fluorophenyl)-1-(trideuteriomethyl)-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-amino-5-(2,3,4,5-tetradeuterio-6-fluorophenyl)-1-(trideuteriomethyl)-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-amino-5-(2,3,4,5-tetradeuterio-6-fluorophenyl)-1-(trideuteriomethyl)-3H-1,4-benzodiazepin-2-one is [2H]c1c([2H])c([2H])c(C2=NCC(=O)N(C([2H])([2H])[2H])c3ccc(N)cc32)c(F)c1[2H].
What is the InChIKey of 7-amino-5-(2,3,4,5-tetradeuterio-6-fluorophenyl)-1-(trideuteriomethyl)-3H-1,4-benzodiazepin-2-one?
The InChIKey is LTCDLGUFORGHGY-AAYPNNLASA-N. The full InChI is InChI=1S/C16H14FN3O/c1-20-14-7-6-10(18)8-12(14)16(19-9-15(20)21)11-4-2-3-5-13(11)17/h2-8H,9,18H2,1H3/i1D3,2D,3D,4D,5D.
What are the key properties of 7-amino-5-(2,3,4,5-tetradeuterio-6-fluorophenyl)-1-(trideuteriomethyl)-3H-1,4-benzodiazepin-2-one?
7-amino-5-(2,3,4,5-tetradeuterio-6-fluorophenyl)-1-(trideuteriomethyl)-3H-1,4-benzodiazepin-2-one has a molecular weight of 290.35 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-5-(2,3,4,5-tetradeuterio-6-fluorophenyl)-1-(trideuteriomethyl)-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 117064910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).