3-amino-5-(4-fluorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one

C16H14FN3O — CID 22135256

IUPAC3-amino-5-(4-fluorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one
SMILESCN1C(=O)C(N)N=C(c2ccc(F)cc2)c2ccccc21
InChIInChI=1S/C16H14FN3O/c1-20-13-5-3-2-4-12(13)14(19-15(18)16(20)21)10-6-8-11(17)9-7-10/h2-9,15H,18H2,1H3
InChIKeyJPDZDCXSGWQKPU-UHFFFAOYSA-N
MW283.31 g/mol
LogP1.92
Rot. Bonds1

About 3-amino-5-(4-fluorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one

3-amino-5-(4-fluorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one (PubChem CID 22135256) has the molecular formula C16H14FN3O and a molecular weight of 283.31 g/mol. Its IUPAC name is 3-amino-5-(4-fluorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name3-amino-5-(4-fluorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one
PubChem CID22135256
Molecular FormulaC16H14FN3O
Molecular Weight283.31 g/mol
Exact Mass283.11
IUPAC Name3-amino-5-(4-fluorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one
SMILESCN1C(=O)C(N)N=C(c2ccc(F)cc2)c2ccccc21
InChIInChI=1S/C16H14FN3O/c1-20-13-5-3-2-4-12(13)14(19-15(18)16(20)21)10-6-8-11(17)9-7-10/h2-9,15H,18H2,1H3
InChIKeyJPDZDCXSGWQKPU-UHFFFAOYSA-N
XLogP1.92
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(4-fluorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 3-amino-5-(4-fluorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one (CID 22135256) is 3-amino-5-(4-fluorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 3-amino-5-(4-fluorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 3-amino-5-(4-fluorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one is CN1C(=O)C(N)N=C(c2ccc(F)cc2)c2ccccc21.
What is the InChIKey of 3-amino-5-(4-fluorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one?
The InChIKey is JPDZDCXSGWQKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O/c1-20-13-5-3-2-4-12(13)14(19-15(18)16(20)21)10-6-8-11(17)9-7-10/h2-9,15H,18H2,1H3.
What are the key properties of 3-amino-5-(4-fluorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one?
3-amino-5-(4-fluorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one has a molecular weight of 283.31 g/mol, XLogP of 1.92, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(4-fluorophenyl)-1-methyl-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 22135256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).