(4-nitrophenyl) 3-(9-chloro-1-oxo-7-phenyl-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl)propanoate

C26H18ClN5O5 — CID 21441597

IUPAC(4-nitrophenyl) 3-(9-chloro-1-oxo-7-phenyl-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl)propanoate
SMILESO=C(CCc1nnc2n(c1=O)-c1ccc(Cl)cc1C(c1ccccc1)=NC2)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H18ClN5O5/c27-17-6-12-22-20(14-17)25(16-4-2-1-3-5-16)28-15-23-30-29-21(26(34)31(22)23)11-13-24(33)37-19-9-7-18(8-10-19)32(35)36/h1-10,12,14H,11,13,15H2
InChIKeyRCTWWVNFBLNGLK-UHFFFAOYSA-N
MW515.91 g/mol
LogP4.08
Rot. Bonds6

About (4-nitrophenyl) 3-(9-chloro-1-oxo-7-phenyl-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl)propanoate

(4-nitrophenyl) 3-(9-chloro-1-oxo-7-phenyl-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl)propanoate (PubChem CID 21441597) has the molecular formula C26H18ClN5O5 and a molecular weight of 515.91 g/mol. Its IUPAC name is (4-nitrophenyl) 3-(9-chloro-1-oxo-7-phenyl-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl)propanoate.

Molecular Properties

Compound Name(4-nitrophenyl) 3-(9-chloro-1-oxo-7-phenyl-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl)propanoate
PubChem CID21441597
Molecular FormulaC26H18ClN5O5
Molecular Weight515.91 g/mol
Exact Mass515.10
IUPAC Name(4-nitrophenyl) 3-(9-chloro-1-oxo-7-phenyl-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl)propanoate
SMILESO=C(CCc1nnc2n(c1=O)-c1ccc(Cl)cc1C(c1ccccc1)=NC2)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H18ClN5O5/c27-17-6-12-22-20(14-17)25(16-4-2-1-3-5-16)28-15-23-30-29-21(26(34)31(22)23)11-13-24(33)37-19-9-7-18(8-10-19)32(35)36/h1-10,12,14H,11,13,15H2
InChIKeyRCTWWVNFBLNGLK-UHFFFAOYSA-N
XLogP4.08
TPSA129.58 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.91
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(8-nitro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methyl acetate
CID 19865828
8-chloro-N,N-diethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-1-carboxamide
CID 21486014
8-chloro-N,N-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-1-carboxamide
CID 21486010
7-(2-chlorophenyl)-2-(hydroxymethyl)-10-nitro-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-1-one
CID 21441598
4-aminobutanoic acid;8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 129031158
8-chloro-1-(methoxymethyl)-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 12560614
2-[(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methoxy]isoindole-1,3-dione
CID 12612425
methyl 3-(9-chloro-1-oxo-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl)propanoate
CID 21441641
7-(2,6-difluorophenyl)-9-nitro-2-prop-2-enyl-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-1-one
CID 21441668
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
7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 67401336
2-[2-[8-chloro-6-(4-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]ethyl]isoindole-1,3-dione
CID 21494819

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 3-(9-chloro-1-oxo-7-phenyl-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl)propanoate?
The IUPAC name of (4-nitrophenyl) 3-(9-chloro-1-oxo-7-phenyl-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl)propanoate (CID 21441597) is (4-nitrophenyl) 3-(9-chloro-1-oxo-7-phenyl-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl)propanoate.
What is the SMILES notation for (4-nitrophenyl) 3-(9-chloro-1-oxo-7-phenyl-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl)propanoate?
The canonical SMILES for (4-nitrophenyl) 3-(9-chloro-1-oxo-7-phenyl-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl)propanoate is O=C(CCc1nnc2n(c1=O)-c1ccc(Cl)cc1C(c1ccccc1)=NC2)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl) 3-(9-chloro-1-oxo-7-phenyl-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl)propanoate?
The InChIKey is RCTWWVNFBLNGLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClN5O5/c27-17-6-12-22-20(14-17)25(16-4-2-1-3-5-16)28-15-23-30-29-21(26(34)31(22)23)11-13-24(33)37-19-9-7-18(8-10-19)32(35)36/h1-10,12,14H,11,13,15H2.
What are the key properties of (4-nitrophenyl) 3-(9-chloro-1-oxo-7-phenyl-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl)propanoate?
(4-nitrophenyl) 3-(9-chloro-1-oxo-7-phenyl-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl)propanoate has a molecular weight of 515.91 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 3-(9-chloro-1-oxo-7-phenyl-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl)propanoate is sourced from PubChem (CID 21441597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).