3-fluoro-7-nitro-5-pyridin-3-yl-1,3-dihydro-1,4-benzodiazepin-2-one

C14H9FN4O3 — CID 23332698

IUPAC3-fluoro-7-nitro-5-pyridin-3-yl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1Nc2ccc([N+](=O)[O-])cc2C(c2cccnc2)=NC1F
InChIInChI=1S/C14H9FN4O3/c15-13-14(20)17-11-4-3-9(19(21)22)6-10(11)12(18-13)8-2-1-5-16-7-8/h1-7,13H,(H,17,20)
InChIKeyLLAZUCRWYHAFJU-UHFFFAOYSA-N
MW300.25 g/mol
LogP2.07
Rot. Bonds2

About 3-fluoro-7-nitro-5-pyridin-3-yl-1,3-dihydro-1,4-benzodiazepin-2-one

3-fluoro-7-nitro-5-pyridin-3-yl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 23332698) has the molecular formula C14H9FN4O3 and a molecular weight of 300.25 g/mol. Its IUPAC name is 3-fluoro-7-nitro-5-pyridin-3-yl-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name3-fluoro-7-nitro-5-pyridin-3-yl-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID23332698
Molecular FormulaC14H9FN4O3
Molecular Weight300.25 g/mol
Exact Mass300.07
IUPAC Name3-fluoro-7-nitro-5-pyridin-3-yl-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESO=C1Nc2ccc([N+](=O)[O-])cc2C(c2cccnc2)=NC1F
InChIInChI=1S/C14H9FN4O3/c15-13-14(20)17-11-4-3-9(19(21)22)6-10(11)12(18-13)8-2-1-5-16-7-8/h1-7,13H,(H,17,20)
InChIKeyLLAZUCRWYHAFJU-UHFFFAOYSA-N
XLogP2.07
TPSA97.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.25
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(2-chlorophenyl)-3-fluoro-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one
CID 23332704
3-hydroxy-7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 616119
3-ethyl-5-(2-fluorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one
CID 20562348
7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 4506
Nitrazepam sodium
CID 176507617
8-nitro-6-phenyl-11H-pyrido[2,3-b][1,4]benzodiazepine
CID 135626378
5-(4-bromophenyl)-3,7-difluoro-1,3-dihydro-1,4-benzodiazepin-2-one
CID 23332598
3-methyl-7-nitro-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 4860868
3-(2,2-dimethyl-6-nitrochromen-4-yl)pyridine
CID 18987732
3-fluoro-7-nitro-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-2-one
CID 23332722
5-(2-chlorophenyl)-3,7-difluoro-1,3-dihydro-1,4-benzodiazepin-2-one
CID 23332589
methyl 5-nitro-2-pyridin-3-ylbenzoate
CID 46317465

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-7-nitro-5-pyridin-3-yl-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of 3-fluoro-7-nitro-5-pyridin-3-yl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 23332698) is 3-fluoro-7-nitro-5-pyridin-3-yl-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for 3-fluoro-7-nitro-5-pyridin-3-yl-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for 3-fluoro-7-nitro-5-pyridin-3-yl-1,3-dihydro-1,4-benzodiazepin-2-one is O=C1Nc2ccc([N+](=O)[O-])cc2C(c2cccnc2)=NC1F.
What is the InChIKey of 3-fluoro-7-nitro-5-pyridin-3-yl-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is LLAZUCRWYHAFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9FN4O3/c15-13-14(20)17-11-4-3-9(19(21)22)6-10(11)12(18-13)8-2-1-5-16-7-8/h1-7,13H,(H,17,20).
What are the key properties of 3-fluoro-7-nitro-5-pyridin-3-yl-1,3-dihydro-1,4-benzodiazepin-2-one?
3-fluoro-7-nitro-5-pyridin-3-yl-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 300.25 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-7-nitro-5-pyridin-3-yl-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 23332698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).