5-(2-fluorophenyl)-1-methyl-7-nitro-2,3-dihydro-1,4-benzodiazepine-2-carbaldehyde

C17H14FN3O3 — CID 174351071

IUPAC5-(2-fluorophenyl)-1-methyl-7-nitro-2,3-dihydro-1,4-benzodiazepine-2-carbaldehyde
SMILESCN1c2ccc([N+](=O)[O-])cc2C(c2ccccc2F)=NCC1C=O
InChIInChI=1S/C17H14FN3O3/c1-20-12(10-22)9-19-17(13-4-2-3-5-15(13)18)14-8-11(21(23)24)6-7-16(14)20/h2-8,10,12H,9H2,1H3
InChIKeyPKEQKNBTUVHIES-UHFFFAOYSA-N
MW327.32 g/mol
LogP2.59
Rot. Bonds3

About 5-(2-fluorophenyl)-1-methyl-7-nitro-2,3-dihydro-1,4-benzodiazepine-2-carbaldehyde

5-(2-fluorophenyl)-1-methyl-7-nitro-2,3-dihydro-1,4-benzodiazepine-2-carbaldehyde (PubChem CID 174351071) has the molecular formula C17H14FN3O3 and a molecular weight of 327.32 g/mol. Its IUPAC name is 5-(2-fluorophenyl)-1-methyl-7-nitro-2,3-dihydro-1,4-benzodiazepine-2-carbaldehyde.

Molecular Properties

Compound Name5-(2-fluorophenyl)-1-methyl-7-nitro-2,3-dihydro-1,4-benzodiazepine-2-carbaldehyde
PubChem CID174351071
Molecular FormulaC17H14FN3O3
Molecular Weight327.32 g/mol
Exact Mass327.10
IUPAC Name5-(2-fluorophenyl)-1-methyl-7-nitro-2,3-dihydro-1,4-benzodiazepine-2-carbaldehyde
SMILESCN1c2ccc([N+](=O)[O-])cc2C(c2ccccc2F)=NCC1C=O
InChIInChI=1S/C17H14FN3O3/c1-20-12(10-22)9-19-17(13-4-2-3-5-15(13)18)14-8-11(21(23)24)6-7-16(14)20/h2-8,10,12H,9H2,1H3
InChIKeyPKEQKNBTUVHIES-UHFFFAOYSA-N
XLogP2.59
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.32
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

[6-(2-fluorophenyl)-8-nitro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol
CID 21450833
2-(chloromethyl)-1-methyl-7-nitro-5-phenyl-2,3-dihydro-1,4-benzodiazepine
CID 12923440
2-[7-chloro-5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]acetamide
CID 3086937
(2E)-2-[(4-ethylpiperazin-1-yl)methylidene]-6-(2-fluorophenyl)-8-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one
CID 3045862
5-(2-fluorophenyl)-7-nitro-3H-1,4-benzodiazepin-2-amine
CID 21266006
1-methyl-7-nitro-2,3,4,5-tetrahydro-1-benzazepine-2-carbaldehyde
CID 175125991
5-(2-fluoro-3-hydroxyphenyl)-1-methyl-7-nitro-3H-1,4-benzodiazepin-2-one
CID 10471752
potassium;1-methyl-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one;chloride
CID 67873195
3-ethyl-5-(2-fluorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one
CID 20562348
[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
methyl 3-[(4S)-1-(2-aminoethylsulfanyl)-6-(2-fluorophenyl)-8-nitro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate
CID 169080591
2-(2-fluoro-5-nitrophenyl)pyrimidine
CID 22473571

Frequently Asked Questions

What is the IUPAC name of 5-(2-fluorophenyl)-1-methyl-7-nitro-2,3-dihydro-1,4-benzodiazepine-2-carbaldehyde?
The IUPAC name of 5-(2-fluorophenyl)-1-methyl-7-nitro-2,3-dihydro-1,4-benzodiazepine-2-carbaldehyde (CID 174351071) is 5-(2-fluorophenyl)-1-methyl-7-nitro-2,3-dihydro-1,4-benzodiazepine-2-carbaldehyde.
What is the SMILES notation for 5-(2-fluorophenyl)-1-methyl-7-nitro-2,3-dihydro-1,4-benzodiazepine-2-carbaldehyde?
The canonical SMILES for 5-(2-fluorophenyl)-1-methyl-7-nitro-2,3-dihydro-1,4-benzodiazepine-2-carbaldehyde is CN1c2ccc([N+](=O)[O-])cc2C(c2ccccc2F)=NCC1C=O.
What is the InChIKey of 5-(2-fluorophenyl)-1-methyl-7-nitro-2,3-dihydro-1,4-benzodiazepine-2-carbaldehyde?
The InChIKey is PKEQKNBTUVHIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O3/c1-20-12(10-22)9-19-17(13-4-2-3-5-15(13)18)14-8-11(21(23)24)6-7-16(14)20/h2-8,10,12H,9H2,1H3.
What are the key properties of 5-(2-fluorophenyl)-1-methyl-7-nitro-2,3-dihydro-1,4-benzodiazepine-2-carbaldehyde?
5-(2-fluorophenyl)-1-methyl-7-nitro-2,3-dihydro-1,4-benzodiazepine-2-carbaldehyde has a molecular weight of 327.32 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluorophenyl)-1-methyl-7-nitro-2,3-dihydro-1,4-benzodiazepine-2-carbaldehyde is sourced from PubChem (CID 174351071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).