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

C17H14FN3O — CID 57083460

IUPAC1-[2-amino-5-(2-fluorophenyl)-1H-1,4-benzodiazepin-7-yl]ethanone
SMILESCC(=O)c1ccc2c(c1)C(c1ccccc1F)=NC=C(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/h2-9,21H,19H2,1H3
InChIKeyCEOQKBSLKGSPEL-UHFFFAOYSA-N
MW295.32 g/mol
LogP3.05
Rot. Bonds2

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

1-[2-amino-5-(2-fluorophenyl)-1H-1,4-benzodiazepin-7-yl]ethanone (PubChem CID 57083460) has the molecular formula C17H14FN3O and a molecular weight of 295.32 g/mol. Its IUPAC name is 1-[2-amino-5-(2-fluorophenyl)-1H-1,4-benzodiazepin-7-yl]ethanone.

Molecular Properties

Compound Name1-[2-amino-5-(2-fluorophenyl)-1H-1,4-benzodiazepin-7-yl]ethanone
PubChem CID57083460
Molecular FormulaC17H14FN3O
Molecular Weight295.32 g/mol
Exact Mass295.11
IUPAC Name1-[2-amino-5-(2-fluorophenyl)-1H-1,4-benzodiazepin-7-yl]ethanone
SMILESCC(=O)c1ccc2c(c1)C(c1ccccc1F)=NC=C(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/h2-9,21H,19H2,1H3
InChIKeyCEOQKBSLKGSPEL-UHFFFAOYSA-N
XLogP3.05
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-acetylphenyl)-N'-(4-fluorobenzyl)urea
CID 970517
7-acetyl-5-(o-fluorophenyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one
CID 23275854
1-(3-Methyl-5-phenyl-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-7-yl)ethanone
CID 145964246
1-(4-Fluorophenyl)-3-(4-propanoylphenyl)urea
CID 11507505
7-acetyl-1-ethyl-5-(o-fluorophenyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one
CID 20542077
7-acetyl-5-(o-fluorophenyl)-1,3-dihydro-3,3-dimethyl-2H-1,4-benzodiazepin-2-one
CID 20542087
7-acetyl-5-(o-fluorophenyl)-1,3-dihydro-3-methyl-2H-1,4-benzodiazepin-2-one
CID 20542099
1-[2-(2,2-dimethoxyethylamino)-5-(2-fluorophenyl)-1H-1,4-benzodiazepin-7-yl]ethanone
CID 57321759
1-(4-Acetylphenyl)-3-(3-fluoro-4-methylphenyl)urea
CID 57875176
1-[2-amino-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-7-yl]ethanone
CID 67730065
1-[5-(2-Fluorophenyl)-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-7-yl]ethanone
CID 88388130
4-(4-Fluoroanilino)-3-methanimidoylbenzaldehyde
CID 89276512

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-5-(2-fluorophenyl)-1H-1,4-benzodiazepin-7-yl]ethanone?
The IUPAC name of 1-[2-amino-5-(2-fluorophenyl)-1H-1,4-benzodiazepin-7-yl]ethanone (CID 57083460) is 1-[2-amino-5-(2-fluorophenyl)-1H-1,4-benzodiazepin-7-yl]ethanone.
What is the SMILES notation for 1-[2-amino-5-(2-fluorophenyl)-1H-1,4-benzodiazepin-7-yl]ethanone?
The canonical SMILES for 1-[2-amino-5-(2-fluorophenyl)-1H-1,4-benzodiazepin-7-yl]ethanone is CC(=O)c1ccc2c(c1)C(c1ccccc1F)=NC=C(N)N2.
What is the InChIKey of 1-[2-amino-5-(2-fluorophenyl)-1H-1,4-benzodiazepin-7-yl]ethanone?
The InChIKey is CEOQKBSLKGSPEL-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/h2-9,21H,19H2,1H3.
What are the key properties of 1-[2-amino-5-(2-fluorophenyl)-1H-1,4-benzodiazepin-7-yl]ethanone?
1-[2-amino-5-(2-fluorophenyl)-1H-1,4-benzodiazepin-7-yl]ethanone has a molecular weight of 295.32 g/mol, XLogP of 3.05, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-5-(2-fluorophenyl)-1H-1,4-benzodiazepin-7-yl]ethanone is sourced from PubChem (CID 57083460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).