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

C16H14FN3O2 — CID 118328378

IUPAC3-amino-5-(3-fluorophenyl)-9-methoxy-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCOc1cccc2c1NC(=O)C(N)N=C2c1cccc(F)c1
InChIInChI=1S/C16H14FN3O2/c1-22-12-7-3-6-11-13(9-4-2-5-10(17)8-9)19-15(18)16(21)20-14(11)12/h2-8,15H,18H2,1H3,(H,20,21)
InChIKeyILZBCNGBPJFLJN-UHFFFAOYSA-N
MW299.31 g/mol
LogP1.91
Rot. Bonds2

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

3-amino-5-(3-fluorophenyl)-9-methoxy-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 118328378) has the molecular formula C16H14FN3O2 and a molecular weight of 299.31 g/mol. Its IUPAC name is 3-amino-5-(3-fluorophenyl)-9-methoxy-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name3-amino-5-(3-fluorophenyl)-9-methoxy-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID118328378
Molecular FormulaC16H14FN3O2
Molecular Weight299.31 g/mol
Exact Mass299.11
IUPAC Name3-amino-5-(3-fluorophenyl)-9-methoxy-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCOc1cccc2c1NC(=O)C(N)N=C2c1cccc(F)c1
InChIInChI=1S/C16H14FN3O2/c1-22-12-7-3-6-11-13(9-4-2-5-10(17)8-9)19-15(18)16(21)20-14(11)12/h2-8,15H,18H2,1H3,(H,20,21)
InChIKeyILZBCNGBPJFLJN-UHFFFAOYSA-N
XLogP1.91
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(3-fluorophenyl)-9-methoxy-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of 3-amino-5-(3-fluorophenyl)-9-methoxy-1,3-dihydro-1,4-benzodiazepin-2-one (CID 118328378) is 3-amino-5-(3-fluorophenyl)-9-methoxy-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for 3-amino-5-(3-fluorophenyl)-9-methoxy-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for 3-amino-5-(3-fluorophenyl)-9-methoxy-1,3-dihydro-1,4-benzodiazepin-2-one is COc1cccc2c1NC(=O)C(N)N=C2c1cccc(F)c1.
What is the InChIKey of 3-amino-5-(3-fluorophenyl)-9-methoxy-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is ILZBCNGBPJFLJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O2/c1-22-12-7-3-6-11-13(9-4-2-5-10(17)8-9)19-15(18)16(21)20-14(11)12/h2-8,15H,18H2,1H3,(H,20,21).
What are the key properties of 3-amino-5-(3-fluorophenyl)-9-methoxy-1,3-dihydro-1,4-benzodiazepin-2-one?
3-amino-5-(3-fluorophenyl)-9-methoxy-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 299.31 g/mol, XLogP of 1.91, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(3-fluorophenyl)-9-methoxy-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 118328378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).