3-fluoro-7-nitro-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-2-one

C17H11F4N3O3 — CID 23332722

IUPAC3-fluoro-7-nitro-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-2-one
SMILESO=C1C(F)N=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1CC(F)(F)F
InChIInChI=1S/C17H11F4N3O3/c18-15-16(25)23(9-17(19,20)21)13-7-6-11(24(26)27)8-12(13)14(22-15)10-4-2-1-3-5-10/h1-8,15H,9H2
InChIKeyYKUGQUPUQPMXQR-UHFFFAOYSA-N
MW381.29 g/mol
LogP3.64
Rot. Bonds3

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

3-fluoro-7-nitro-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-2-one (PubChem CID 23332722) has the molecular formula C17H11F4N3O3 and a molecular weight of 381.29 g/mol. Its IUPAC name is 3-fluoro-7-nitro-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name3-fluoro-7-nitro-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-2-one
PubChem CID23332722
Molecular FormulaC17H11F4N3O3
Molecular Weight381.29 g/mol
Exact Mass381.07
IUPAC Name3-fluoro-7-nitro-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-2-one
SMILESO=C1C(F)N=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1CC(F)(F)F
InChIInChI=1S/C17H11F4N3O3/c18-15-16(25)23(9-17(19,20)21)13-7-6-11(24(26)27)8-12(13)14(22-15)10-4-2-1-3-5-10/h1-8,15H,9H2
InChIKeyYKUGQUPUQPMXQR-UHFFFAOYSA-N
XLogP3.64
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.29
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-methyl-3-(methylamino)-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 3046728
7-bromo-3-fluoro-5-pyridin-2-yl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-2-one
CID 23332714
7-chloro-1-(2-cyclopropylethyl)-3-fluoro-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 23332681
[(3R)-3-(4-nitrophenyl)-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-1,4-benzodiazepin-3-yl] carbamate
CID 68827655
[7-chloro-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl] propanoate
CID 154107882
1-(ethoxymethyl)-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 154094936
(3S)-3-benzyl-1-[(3-nitrophenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 53326563
2-(chloromethyl)-1-methyl-7-nitro-5-phenyl-2,3-dihydro-1,4-benzodiazepine
CID 12923440
potassium;1-methyl-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one;chloride
CID 67873195
3-hydroxy-7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 616119
1-(cyclobutylmethyl)-7-nitro-5-phenyl-2,3-dihydro-1,4-benzodiazepine
CID 21416074
3-fluoro-7-nitro-5-pyridin-3-yl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 23332698

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-7-nitro-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 3-fluoro-7-nitro-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-2-one (CID 23332722) is 3-fluoro-7-nitro-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 3-fluoro-7-nitro-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 3-fluoro-7-nitro-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-2-one is O=C1C(F)N=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1CC(F)(F)F.
What is the InChIKey of 3-fluoro-7-nitro-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-2-one?
The InChIKey is YKUGQUPUQPMXQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F4N3O3/c18-15-16(25)23(9-17(19,20)21)13-7-6-11(24(26)27)8-12(13)14(22-15)10-4-2-1-3-5-10/h1-8,15H,9H2.
What are the key properties of 3-fluoro-7-nitro-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-2-one?
3-fluoro-7-nitro-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-2-one has a molecular weight of 381.29 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-7-nitro-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 23332722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).