3-amino-5-(4-fluorophenyl)-9-methyl-1,3-dihydro-1,4-benzodiazepin-2-one

C16H14FN3O — CID 90072149

IUPAC3-amino-5-(4-fluorophenyl)-9-methyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCc1cccc2c1NC(=O)C(N)N=C2c1ccc(F)cc1
InChIInChI=1S/C16H14FN3O/c1-9-3-2-4-12-13(9)20-16(21)15(18)19-14(12)10-5-7-11(17)8-6-10/h2-8,15H,18H2,1H3,(H,20,21)
InChIKeyVWGDKSHWSNCWOF-UHFFFAOYSA-N
MW283.31 g/mol
LogP2.21
Rot. Bonds1

About 3-amino-5-(4-fluorophenyl)-9-methyl-1,3-dihydro-1,4-benzodiazepin-2-one

3-amino-5-(4-fluorophenyl)-9-methyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 90072149) has the molecular formula C16H14FN3O and a molecular weight of 283.31 g/mol. Its IUPAC name is 3-amino-5-(4-fluorophenyl)-9-methyl-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name3-amino-5-(4-fluorophenyl)-9-methyl-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID90072149
Molecular FormulaC16H14FN3O
Molecular Weight283.31 g/mol
Exact Mass283.11
IUPAC Name3-amino-5-(4-fluorophenyl)-9-methyl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCc1cccc2c1NC(=O)C(N)N=C2c1ccc(F)cc1
InChIInChI=1S/C16H14FN3O/c1-9-3-2-4-12-13(9)20-16(21)15(18)19-14(12)10-5-7-11(17)8-6-10/h2-8,15H,18H2,1H3,(H,20,21)
InChIKeyVWGDKSHWSNCWOF-UHFFFAOYSA-N
XLogP2.21
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(4-fluorophenyl)-9-methyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of 3-amino-5-(4-fluorophenyl)-9-methyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 90072149) is 3-amino-5-(4-fluorophenyl)-9-methyl-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for 3-amino-5-(4-fluorophenyl)-9-methyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for 3-amino-5-(4-fluorophenyl)-9-methyl-1,3-dihydro-1,4-benzodiazepin-2-one is Cc1cccc2c1NC(=O)C(N)N=C2c1ccc(F)cc1.
What is the InChIKey of 3-amino-5-(4-fluorophenyl)-9-methyl-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is VWGDKSHWSNCWOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O/c1-9-3-2-4-12-13(9)20-16(21)15(18)19-14(12)10-5-7-11(17)8-6-10/h2-8,15H,18H2,1H3,(H,20,21).
What are the key properties of 3-amino-5-(4-fluorophenyl)-9-methyl-1,3-dihydro-1,4-benzodiazepin-2-one?
3-amino-5-(4-fluorophenyl)-9-methyl-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 283.31 g/mol, XLogP of 2.21, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(4-fluorophenyl)-9-methyl-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 90072149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).