5-(2-fluoro-3-hydroxyphenyl)-1-methyl-7-nitro-3H-1,4-benzodiazepin-2-one

C16H12FN3O4 — CID 10471752

IUPAC5-(2-fluoro-3-hydroxyphenyl)-1-methyl-7-nitro-3H-1,4-benzodiazepin-2-one
SMILESCN1C(=O)CN=C(c2cccc(O)c2F)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C16H12FN3O4/c1-19-12-6-5-9(20(23)24)7-11(12)16(18-8-14(19)22)10-3-2-4-13(21)15(10)17/h2-7,21H,8H2,1H3
InChIKeyPURGYIYWYJNVPK-UHFFFAOYSA-N
MW329.29 g/mol
LogP2.25
Rot. Bonds2

About 5-(2-fluoro-3-hydroxyphenyl)-1-methyl-7-nitro-3H-1,4-benzodiazepin-2-one

5-(2-fluoro-3-hydroxyphenyl)-1-methyl-7-nitro-3H-1,4-benzodiazepin-2-one (PubChem CID 10471752) has the molecular formula C16H12FN3O4 and a molecular weight of 329.29 g/mol. Its IUPAC name is 5-(2-fluoro-3-hydroxyphenyl)-1-methyl-7-nitro-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name5-(2-fluoro-3-hydroxyphenyl)-1-methyl-7-nitro-3H-1,4-benzodiazepin-2-one
PubChem CID10471752
Molecular FormulaC16H12FN3O4
Molecular Weight329.29 g/mol
Exact Mass329.08
IUPAC Name5-(2-fluoro-3-hydroxyphenyl)-1-methyl-7-nitro-3H-1,4-benzodiazepin-2-one
SMILESCN1C(=O)CN=C(c2cccc(O)c2F)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C16H12FN3O4/c1-19-12-6-5-9(20(23)24)7-11(12)16(18-8-14(19)22)10-3-2-4-13(21)15(10)17/h2-7,21H,8H2,1H3
InChIKeyPURGYIYWYJNVPK-UHFFFAOYSA-N
XLogP2.25
TPSA96.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.29
LogP ≤ 52.25
H-Bond Donors ≤ 51
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

potassium;1-methyl-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one;chloride
CID 67873195
7,8-dimethoxy-1-methyl-5-(3-nitrophenyl)-3H-1,4-benzodiazepin-2-one
CID 10066769
8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;5-(2-fluorophenyl)-1-methyl-7-nitro-3H-1,4-benzodiazepin-2-one;1-phenylpropan-2-amine
CID 90329252
[6-(2-fluorophenyl)-8-nitro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol
CID 21450833
5-(2-fluorophenyl)-1-methyl-7-nitro-2,3-dihydro-1,4-benzodiazepine-2-carbaldehyde
CID 174351071
[4-amino-2-(2-fluorobenzoyl)phenyl]-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-methylazanium;[5-amino-2-(methylamino)phenyl]-(2-fluorophenyl)methanone;(E)-3-[4-(dimethylamino)phenyl]prop-2-enal;5-(2-fluorophenyl)-1-methyl-7-nitro-3H-1,4-benzodiazepin-2-one
CID 162153859
1-(ethoxymethyl)-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 154094936
7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;fluorobenzene
CID 174861509
6-methyl-9-nitro-2,3-dihydroimidazo[1,2-c]quinazolin-5-one
CID 13035737
2-(aziridin-1-yl)-N-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]acetamide
CID 154414434
7-(2,6-difluorophenyl)-2-[3-(dipropylamino)propyl]-9-nitro-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-1-one
CID 21441609
5-hydroxy-2-nitrofluoren-9-one
CID 5324263

Frequently Asked Questions

What is the IUPAC name of 5-(2-fluoro-3-hydroxyphenyl)-1-methyl-7-nitro-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 5-(2-fluoro-3-hydroxyphenyl)-1-methyl-7-nitro-3H-1,4-benzodiazepin-2-one (CID 10471752) is 5-(2-fluoro-3-hydroxyphenyl)-1-methyl-7-nitro-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 5-(2-fluoro-3-hydroxyphenyl)-1-methyl-7-nitro-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 5-(2-fluoro-3-hydroxyphenyl)-1-methyl-7-nitro-3H-1,4-benzodiazepin-2-one is CN1C(=O)CN=C(c2cccc(O)c2F)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 5-(2-fluoro-3-hydroxyphenyl)-1-methyl-7-nitro-3H-1,4-benzodiazepin-2-one?
The InChIKey is PURGYIYWYJNVPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3O4/c1-19-12-6-5-9(20(23)24)7-11(12)16(18-8-14(19)22)10-3-2-4-13(21)15(10)17/h2-7,21H,8H2,1H3.
What are the key properties of 5-(2-fluoro-3-hydroxyphenyl)-1-methyl-7-nitro-3H-1,4-benzodiazepin-2-one?
5-(2-fluoro-3-hydroxyphenyl)-1-methyl-7-nitro-3H-1,4-benzodiazepin-2-one has a molecular weight of 329.29 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluoro-3-hydroxyphenyl)-1-methyl-7-nitro-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 10471752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).