(3E)-1-(2-fluorophenyl)-3-hydroxyimino-5-(methoxymethyl)-2H-1,5-benzodiazepin-4-one

C17H16FN3O3 — CID 87952717

IUPAC(3E)-1-(2-fluorophenyl)-3-hydroxyimino-5-(methoxymethyl)-2H-1,5-benzodiazepin-4-one
SMILESCOCN1C(=O)/C(=N/O)CN(c2ccccc2F)c2ccccc21
InChIInChI=1S/C17H16FN3O3/c1-24-11-21-16-9-5-4-8-15(16)20(10-13(19-23)17(21)22)14-7-3-2-6-12(14)18/h2-9,23H,10-11H2,1H3/b19-13+
InChIKeyINGMOUPLAHAGGD-CPNJWEJPSA-N
MW329.33 g/mol
LogP2.74
Rot. Bonds3

About (3E)-1-(2-fluorophenyl)-3-hydroxyimino-5-(methoxymethyl)-2H-1,5-benzodiazepin-4-one

(3E)-1-(2-fluorophenyl)-3-hydroxyimino-5-(methoxymethyl)-2H-1,5-benzodiazepin-4-one (PubChem CID 87952717) has the molecular formula C17H16FN3O3 and a molecular weight of 329.33 g/mol. Its IUPAC name is (3E)-1-(2-fluorophenyl)-3-hydroxyimino-5-(methoxymethyl)-2H-1,5-benzodiazepin-4-one.

Molecular Properties

Compound Name(3E)-1-(2-fluorophenyl)-3-hydroxyimino-5-(methoxymethyl)-2H-1,5-benzodiazepin-4-one
PubChem CID87952717
Molecular FormulaC17H16FN3O3
Molecular Weight329.33 g/mol
Exact Mass329.12
IUPAC Name(3E)-1-(2-fluorophenyl)-3-hydroxyimino-5-(methoxymethyl)-2H-1,5-benzodiazepin-4-one
SMILESCOCN1C(=O)/C(=N/O)CN(c2ccccc2F)c2ccccc21
InChIInChI=1S/C17H16FN3O3/c1-24-11-21-16-9-5-4-8-15(16)20(10-13(19-23)17(21)22)14-7-3-2-6-12(14)18/h2-9,23H,10-11H2,1H3/b19-13+
InChIKeyINGMOUPLAHAGGD-CPNJWEJPSA-N
XLogP2.74
TPSA65.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.33
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2H-1,5-Benzodiazepin-2-one, 1,3,4,5-tetrahydro-5-acetyl-1-(2-propenyl)-
CID 702392
2H-1,5-Benzodiazepin-2-one, 1,3,4,5-tetrahydro-5-acetyl-1-ethyl-
CID 777855
5-acetyl-1-propyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one
CID 777856
3-[4-(2-Fluorophenyl)piperazine-1-carbonyl]-1-methyl-1,2-dihydroquinoxalin-2-one
CID 46364996
7-fluoro-5-methyl-1-[2-[(3S)-3-methylmorpholin-4-yl]ethyl]-2,3-dihydro-1,5-benzodiazepin-4-one
CID 171359483
2-(2,4-dioxo-5-phenyl-2,3,4,5-tetrahydro-benzo[b][1,4]diazepin-1-yl)-N-(4-fluoro-phenyl)-N-isopropyl-acetamide
CID 10551320
5-(2-Fluorophenyl)-3-isocyanato-1-(3-methylbutyl)-1,5-benzodiazepine-2,4-dione
CID 10833703
3-Amino-7-fluoro-5-(3-methylbutyl)-1-phenyl-1,5-benzodiazepine-2,4-dione
CID 19043375
3-Amino-2,4-dioxo-5-(2-fluorophenyl)-1-(3-methylbut-1-yl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine
CID 19043379
3-Amino-7-fluoro-1-(3-methylbutyl)-5-phenyl-1,5-benzodiazepine-2,4-dione
CID 19043401
[(E)-[1-(2-fluorophenyl)-5-(methoxymethyl)-4-oxo-2H-1,5-benzodiazepin-3-ylidene]amino] N-propylcarbamate
CID 21201571
1-methoxymethyl-2-oxo-3-amino-5-(2-fluorophenyl)-1,3,4,5-tetrahydro-2H-1,5-benzodiazepine
CID 21201707

Frequently Asked Questions

What is the IUPAC name of (3E)-1-(2-fluorophenyl)-3-hydroxyimino-5-(methoxymethyl)-2H-1,5-benzodiazepin-4-one?
The IUPAC name of (3E)-1-(2-fluorophenyl)-3-hydroxyimino-5-(methoxymethyl)-2H-1,5-benzodiazepin-4-one (CID 87952717) is (3E)-1-(2-fluorophenyl)-3-hydroxyimino-5-(methoxymethyl)-2H-1,5-benzodiazepin-4-one.
What is the SMILES notation for (3E)-1-(2-fluorophenyl)-3-hydroxyimino-5-(methoxymethyl)-2H-1,5-benzodiazepin-4-one?
The canonical SMILES for (3E)-1-(2-fluorophenyl)-3-hydroxyimino-5-(methoxymethyl)-2H-1,5-benzodiazepin-4-one is COCN1C(=O)/C(=N/O)CN(c2ccccc2F)c2ccccc21.
What is the InChIKey of (3E)-1-(2-fluorophenyl)-3-hydroxyimino-5-(methoxymethyl)-2H-1,5-benzodiazepin-4-one?
The InChIKey is INGMOUPLAHAGGD-CPNJWEJPSA-N. The full InChI is InChI=1S/C17H16FN3O3/c1-24-11-21-16-9-5-4-8-15(16)20(10-13(19-23)17(21)22)14-7-3-2-6-12(14)18/h2-9,23H,10-11H2,1H3/b19-13+.
What are the key properties of (3E)-1-(2-fluorophenyl)-3-hydroxyimino-5-(methoxymethyl)-2H-1,5-benzodiazepin-4-one?
(3E)-1-(2-fluorophenyl)-3-hydroxyimino-5-(methoxymethyl)-2H-1,5-benzodiazepin-4-one has a molecular weight of 329.33 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-(2-fluorophenyl)-3-hydroxyimino-5-(methoxymethyl)-2H-1,5-benzodiazepin-4-one is sourced from PubChem (CID 87952717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).