5-(2-fluorophenyl)-3-hydroxy-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one

C15H10FN3O4 — CID 3058221

IUPAC5-(2-fluorophenyl)-3-hydroxy-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1Nc2ccc([N+](=O)[O-])cc2C(c2ccccc2F)=NC1O
InChIInChI=1S/C15H10FN3O4/c16-11-4-2-1-3-9(11)13-10-7-8(19(22)23)5-6-12(10)17-14(20)15(21)18-13/h1-7,15,21H,(H,17,20)
InChIKeyUHFIFTRHLBAWGY-UHFFFAOYSA-N
MW315.26 g/mol
LogP1.84
Rot. Bonds2

About 5-(2-fluorophenyl)-3-hydroxy-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one

5-(2-fluorophenyl)-3-hydroxy-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 3058221) has the molecular formula C15H10FN3O4 and a molecular weight of 315.26 g/mol. Its IUPAC name is 5-(2-fluorophenyl)-3-hydroxy-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name5-(2-fluorophenyl)-3-hydroxy-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID3058221
Molecular FormulaC15H10FN3O4
Molecular Weight315.26 g/mol
Exact Mass315.07
IUPAC Name5-(2-fluorophenyl)-3-hydroxy-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1Nc2ccc([N+](=O)[O-])cc2C(c2ccccc2F)=NC1O
InChIInChI=1S/C15H10FN3O4/c16-11-4-2-1-3-9(11)13-10-7-8(19(22)23)5-6-12(10)17-14(20)15(21)18-13/h1-7,15,21H,(H,17,20)
InChIKeyUHFIFTRHLBAWGY-UHFFFAOYSA-N
XLogP1.84
TPSA104.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.26
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Nitrazepam
CID 4506
Flunitrazepam
CID 3380
Norflunitrazepam
CID 520217
Motrazepam
CID 65764
3-Hydroxy-5-phenyl-1,3-dihydro-benzo[e][1,4]diazepin-2-one
CID 614001
3-Hydroxyflunitrazepam
CID 128908
7-Aminodesmethylflunitrazepam
CID 160551
3-Methyl Flunitrazepam
CID 20562332
1,3-Dihydro-7-nitro-5-(alpha,alpha,alpha-trifluoro-o-tolyl)2H-1,4-benzodiazepin-2-one
CID 15024
1,3-Dihydro-9-methyl-7-nitro-5-phenyl-2H-1,4-benzodiazepin-2-one
CID 23275845
7-Nitro-1,3-dihydro-5-(2-nitrophenyl)-2H-1,4-benzodiazepine-2-one
CID 23276342
2H-1,4-Benzodiazepin-2-one, 1,3-dihydro-3-(2-chloroethoxy)-7-nitro-5-phenyl-
CID 3046345

Frequently Asked Questions

What is the IUPAC name of 5-(2-fluorophenyl)-3-hydroxy-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of 5-(2-fluorophenyl)-3-hydroxy-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one (CID 3058221) is 5-(2-fluorophenyl)-3-hydroxy-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for 5-(2-fluorophenyl)-3-hydroxy-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for 5-(2-fluorophenyl)-3-hydroxy-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one is O=C1Nc2ccc([N+](=O)[O-])cc2C(c2ccccc2F)=NC1O.
What is the InChIKey of 5-(2-fluorophenyl)-3-hydroxy-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is UHFIFTRHLBAWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10FN3O4/c16-11-4-2-1-3-9(11)13-10-7-8(19(22)23)5-6-12(10)17-14(20)15(21)18-13/h1-7,15,21H,(H,17,20).
What are the key properties of 5-(2-fluorophenyl)-3-hydroxy-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one?
5-(2-fluorophenyl)-3-hydroxy-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 315.26 g/mol, XLogP of 1.84, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluorophenyl)-3-hydroxy-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 3058221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).