[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

C66H63F3N9O6+ — CID 162153859

IUPAC[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
SMILESCN(C)c1ccc(/C=C/C=O)cc1.CN(C)c1ccc(/C=C/C=[N+](\C)c2ccc(N)cc2C(=O)c2ccccc2F)cc1.CN1C(=O)CN=C(c2ccccc2F)c2cc([N+](=O)[O-])ccc21.CNc1ccc(N)cc1C(=O)c1ccccc1F
InChIInChI=1S/C25H25FN3O.C16H12FN3O3.C14H13FN2O.C11H13NO/c1-28(2)20-13-10-18(11-14-20)7-6-16-29(3)24-15-12-19(27)17-22(24)25(30)21-8-4-5-9-23(21)26;1-19-14-7-6-10(20(22)23)8-12(14)16(18-9-15(19)21)11-4-2-3-5-13(11)17;1-17-13-7-6-9(16)8-11(13)14(18)10-4-2-3-5-12(10)15;1-12(2)11-7-5-10(6-8-11)4-3-9-13/h4-17H,27H2,1-3H3;2-8H,9H2,1H3;2-8,17H,16H2,1H3;3-9H,1-2H3/q+1;;;/b;;;4-3+
InChIKeyVAIDWPDFJNIXFG-ZEFKCYFOSA-N
MW1135.28 g/mol
LogP11.96
Rot. Bonds14

About [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

[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 (PubChem CID 162153859) has the molecular formula C66H63F3N9O6+ and a molecular weight of 1135.28 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID162153859
Molecular FormulaC66H63F3N9O6+
Molecular Weight1135.28 g/mol
Exact Mass1134.48
IUPAC Name[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
SMILESCN(C)c1ccc(/C=C/C=O)cc1.CN(C)c1ccc(/C=C/C=[N+](\C)c2ccc(N)cc2C(=O)c2ccccc2F)cc1.CN1C(=O)CN=C(c2ccccc2F)c2cc([N+](=O)[O-])ccc21.CNc1ccc(N)cc1C(=O)c1ccccc1F
InChIInChI=1S/C25H25FN3O.C16H12FN3O3.C14H13FN2O.C11H13NO/c1-28(2)20-13-10-18(11-14-20)7-6-16-29(3)24-15-12-19(27)17-22(24)25(30)21-8-4-5-9-23(21)26;1-19-14-7-6-10(20(22)23)8-12(14)16(18-9-15(19)21)11-4-2-3-5-13(11)17;1-17-13-7-6-9(16)8-11(13)14(18)10-4-2-3-5-12(10)15;1-12(2)11-7-5-10(6-8-11)4-3-9-13/h4-17H,27H2,1-3H3;2-8H,9H2,1H3;2-8,17H,16H2,1H3;3-9H,1-2H3/q+1;;;/b;;;4-3+
InChIKeyVAIDWPDFJNIXFG-ZEFKCYFOSA-N
XLogP11.96
TPSA200.58 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001135.28
LogP ≤ 511.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [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 with MolForge

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Related Compounds

5-(2-fluoro-3-hydroxyphenyl)-1-methyl-7-nitro-3H-1,4-benzodiazepin-2-one
CID 10471752
5-(2-fluorophenyl)-1-methyl-7-nitro-2,3-dihydro-1,4-benzodiazepine-2-carbaldehyde
CID 174351071
potassium;1-methyl-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one;chloride
CID 67873195
5-(2-fluorophenyl)-7-nitro-3H-1,4-benzodiazepin-2-amine
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2-(aziridin-1-yl)-N-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]acetamide
CID 154414434
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
1-benzyl-3-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]urea
CID 3058265
2-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-4-nitrophenolate
CID 7346874
(2E)-2-[(4-ethylpiperazin-1-yl)methylidene]-6-(2-fluorophenyl)-8-nitro-4H-imidazo[1,2-a][1,4]benzodiazepin-1-one
CID 3045862
[4-(2-fluorophenyl)piperazin-1-yl]-[2-(methylamino)-5-nitrophenyl]methanone
CID 24531603
N-(5-amino-2-fluorophenyl)-2-[2-[(2-fluoro-5-nitrophenyl)carbamoyl]phenyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CN(C)c1ccc(/C=C/C=O)cc1.CN(C)c1ccc(/C=C/C=[N+](\C)c2ccc(N)cc2C(=O)c2ccccc2F)cc1.CN1C(=O)CN=C(c2ccccc2F)c2cc([N+](=O)[O-])ccc21.CNc1ccc(N)cc1C(=O)c1ccccc1F.
What is the InChIKey of [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?
The InChIKey is VAIDWPDFJNIXFG-ZEFKCYFOSA-N. The full InChI is InChI=1S/C25H25FN3O.C16H12FN3O3.C14H13FN2O.C11H13NO/c1-28(2)20-13-10-18(11-14-20)7-6-16-29(3)24-15-12-19(27)17-22(24)25(30)21-8-4-5-9-23(21)26;1-19-14-7-6-10(20(22)23)8-12(14)16(18-9-15(19)21)11-4-2-3-5-13(11)17;1-17-13-7-6-9(16)8-11(13)14(18)10-4-2-3-5-12(10)15;1-12(2)11-7-5-10(6-8-11)4-3-9-13/h4-17H,27H2,1-3H3;2-8H,9H2,1H3;2-8,17H,16H2,1H3;3-9H,1-2H3/q+1;;;/b;;;4-3+.
What are the key properties of [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?
[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 has a molecular weight of 1135.28 g/mol, XLogP of 11.96, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 162153859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).