1-[2-amino-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-7-yl]ethanone

C17H14FN3O — CID 67730065

IUPAC1-[2-amino-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-7-yl]ethanone
SMILESCC(=O)c1ccc2c(c1)C(c1ccccc1F)=NCC(N)=N2
InChIInChI=1S/C17H14FN3O/c1-10(22)11-6-7-15-13(8-11)17(20-9-16(19)21-15)12-4-2-3-5-14(12)18/h2-8H,9H2,1H3,(H2,19,21)
InChIKeyLEQGWQAXLSXSAM-UHFFFAOYSA-N
MW295.32 g/mol
LogP2.87
Rot. Bonds2

About 1-[2-amino-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-7-yl]ethanone

1-[2-amino-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-7-yl]ethanone (PubChem CID 67730065) has the molecular formula C17H14FN3O and a molecular weight of 295.32 g/mol. Its IUPAC name is 1-[2-amino-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-7-yl]ethanone.

Molecular Properties

Compound Name1-[2-amino-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-7-yl]ethanone
PubChem CID67730065
Molecular FormulaC17H14FN3O
Molecular Weight295.32 g/mol
Exact Mass295.11
IUPAC Name1-[2-amino-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-7-yl]ethanone
SMILESCC(=O)c1ccc2c(c1)C(c1ccccc1F)=NCC(N)=N2
InChIInChI=1S/C17H14FN3O/c1-10(22)11-6-7-15-13(8-11)17(20-9-16(19)21-15)12-4-2-3-5-14(12)18/h2-8H,9H2,1H3,(H2,19,21)
InChIKeyLEQGWQAXLSXSAM-UHFFFAOYSA-N
XLogP2.87
TPSA67.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-7-yl]ethanone?
The IUPAC name of 1-[2-amino-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-7-yl]ethanone (CID 67730065) is 1-[2-amino-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-7-yl]ethanone.
What is the SMILES notation for 1-[2-amino-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-7-yl]ethanone?
The canonical SMILES for 1-[2-amino-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-7-yl]ethanone is CC(=O)c1ccc2c(c1)C(c1ccccc1F)=NCC(N)=N2.
What is the InChIKey of 1-[2-amino-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-7-yl]ethanone?
The InChIKey is LEQGWQAXLSXSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O/c1-10(22)11-6-7-15-13(8-11)17(20-9-16(19)21-15)12-4-2-3-5-14(12)18/h2-8H,9H2,1H3,(H2,19,21).
What are the key properties of 1-[2-amino-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-7-yl]ethanone?
1-[2-amino-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-7-yl]ethanone has a molecular weight of 295.32 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-7-yl]ethanone is sourced from PubChem (CID 67730065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).