5-(2-fluorophenyl)-7-nitro-3H-1,4-benzodiazepin-2-amine

C15H11FN4O2 — CID 21266006

IUPAC5-(2-fluorophenyl)-7-nitro-3H-1,4-benzodiazepin-2-amine
SMILESNC1=Nc2ccc([N+](=O)[O-])cc2C(c2ccccc2F)=NC1
InChIInChI=1S/C15H11FN4O2/c16-12-4-2-1-3-10(12)15-11-7-9(20(21)22)5-6-13(11)19-14(17)8-18-15/h1-7H,8H2,(H2,17,19)
InChIKeyVMIJSMTXYHNZBK-UHFFFAOYSA-N
MW298.28 g/mol
LogP2.57
Rot. Bonds2

About 5-(2-fluorophenyl)-7-nitro-3H-1,4-benzodiazepin-2-amine

5-(2-fluorophenyl)-7-nitro-3H-1,4-benzodiazepin-2-amine (PubChem CID 21266006) has the molecular formula C15H11FN4O2 and a molecular weight of 298.28 g/mol. Its IUPAC name is 5-(2-fluorophenyl)-7-nitro-3H-1,4-benzodiazepin-2-amine.

Molecular Properties

Compound Name5-(2-fluorophenyl)-7-nitro-3H-1,4-benzodiazepin-2-amine
PubChem CID21266006
Molecular FormulaC15H11FN4O2
Molecular Weight298.28 g/mol
Exact Mass298.09
IUPAC Name5-(2-fluorophenyl)-7-nitro-3H-1,4-benzodiazepin-2-amine
SMILESNC1=Nc2ccc([N+](=O)[O-])cc2C(c2ccccc2F)=NC1
InChIInChI=1S/C15H11FN4O2/c16-12-4-2-1-3-10(12)15-11-7-9(20(21)22)5-6-13(11)19-14(17)8-18-15/h1-7H,8H2,(H2,17,19)
InChIKeyVMIJSMTXYHNZBK-UHFFFAOYSA-N
XLogP2.57
TPSA93.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.28
LogP ≤ 52.57
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

7-chloro-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-amine
CID 21265972
1-[2-amino-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-7-yl]ethanone
CID 67730065
7-chloro-5-(2,3-difluorophenyl)-3H-1,4-benzodiazepin-2-amine
CID 175560635
[6-(2-fluorophenyl)-8-nitro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol
CID 21450833
7-fluoro-5-phenyl-3H-1,4-benzodiazepin-2-amine
CID 22153689
5-(2-bromophenyl)-7-chloro-3H-1,4-benzodiazepin-2-amine
CID 15079733
N'-[5-(2-chlorophenyl)-7-nitro-3H-1,4-benzodiazepin-2-yl]-N-hydroxymethanimidamide
CID 57285422
5-(2-fluorophenyl)-1-methyl-7-nitro-2,3-dihydro-1,4-benzodiazepine-2-carbaldehyde
CID 174351071
(2E)-2-[(4-ethylpiperazin-1-yl)methylidene]-6-(2-fluorophenyl)-8-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one
CID 3045862
(2E)-3-bromo-2-[[5-(2-chlorophenyl)-7-nitro-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]propan-1-ol
CID 88823049
2-(2-fluoro-5-nitrophenyl)pyrimidine
CID 22473571
7-nitro-5-(2-nitrophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one
CID 23276342

Frequently Asked Questions

What is the IUPAC name of 5-(2-fluorophenyl)-7-nitro-3H-1,4-benzodiazepin-2-amine?
The IUPAC name of 5-(2-fluorophenyl)-7-nitro-3H-1,4-benzodiazepin-2-amine (CID 21266006) is 5-(2-fluorophenyl)-7-nitro-3H-1,4-benzodiazepin-2-amine.
What is the SMILES notation for 5-(2-fluorophenyl)-7-nitro-3H-1,4-benzodiazepin-2-amine?
The canonical SMILES for 5-(2-fluorophenyl)-7-nitro-3H-1,4-benzodiazepin-2-amine is NC1=Nc2ccc([N+](=O)[O-])cc2C(c2ccccc2F)=NC1.
What is the InChIKey of 5-(2-fluorophenyl)-7-nitro-3H-1,4-benzodiazepin-2-amine?
The InChIKey is VMIJSMTXYHNZBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN4O2/c16-12-4-2-1-3-10(12)15-11-7-9(20(21)22)5-6-13(11)19-14(17)8-18-15/h1-7H,8H2,(H2,17,19).
What are the key properties of 5-(2-fluorophenyl)-7-nitro-3H-1,4-benzodiazepin-2-amine?
5-(2-fluorophenyl)-7-nitro-3H-1,4-benzodiazepin-2-amine has a molecular weight of 298.28 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluorophenyl)-7-nitro-3H-1,4-benzodiazepin-2-amine is sourced from PubChem (CID 21266006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).