4-nitro-N-(6-oxo-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepin-3-yl)benzamide

C22H15N5O4 — CID 155522299

IUPAC4-nitro-N-(6-oxo-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepin-3-yl)benzamide
SMILESO=C1Cn2c(nc3ccccc32)-c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2N1
InChIInChI=1S/C22H15N5O4/c28-20-12-26-19-4-2-1-3-17(19)25-21(26)16-10-7-14(11-18(16)24-20)23-22(29)13-5-8-15(9-6-13)27(30)31/h1-11H,12H2,(H,23,29)(H,24,28)
InChIKeyWMBNLDJVGATBAB-UHFFFAOYSA-N
MW413.39 g/mol
LogP3.82
Rot. Bonds3

About 4-nitro-N-(6-oxo-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepin-3-yl)benzamide

4-nitro-N-(6-oxo-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepin-3-yl)benzamide (PubChem CID 155522299) has the molecular formula C22H15N5O4 and a molecular weight of 413.39 g/mol. Its IUPAC name is 4-nitro-N-(6-oxo-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepin-3-yl)benzamide.

Molecular Properties

Compound Name4-nitro-N-(6-oxo-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepin-3-yl)benzamide
PubChem CID155522299
Molecular FormulaC22H15N5O4
Molecular Weight413.39 g/mol
Exact Mass413.11
IUPAC Name4-nitro-N-(6-oxo-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepin-3-yl)benzamide
SMILESO=C1Cn2c(nc3ccccc32)-c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2N1
InChIInChI=1S/C22H15N5O4/c28-20-12-26-19-4-2-1-3-17(19)25-21(26)16-10-7-14(11-18(16)24-20)23-22(29)13-5-8-15(9-6-13)27(30)31/h1-11H,12H2,(H,23,29)(H,24,28)
InChIKeyWMBNLDJVGATBAB-UHFFFAOYSA-N
XLogP3.82
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.39
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-(6-oxo-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepin-3-yl)benzamide?
The IUPAC name of 4-nitro-N-(6-oxo-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepin-3-yl)benzamide (CID 155522299) is 4-nitro-N-(6-oxo-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepin-3-yl)benzamide.
What is the SMILES notation for 4-nitro-N-(6-oxo-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepin-3-yl)benzamide?
The canonical SMILES for 4-nitro-N-(6-oxo-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepin-3-yl)benzamide is O=C1Cn2c(nc3ccccc32)-c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2N1.
What is the InChIKey of 4-nitro-N-(6-oxo-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepin-3-yl)benzamide?
The InChIKey is WMBNLDJVGATBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N5O4/c28-20-12-26-19-4-2-1-3-17(19)25-21(26)16-10-7-14(11-18(16)24-20)23-22(29)13-5-8-15(9-6-13)27(30)31/h1-11H,12H2,(H,23,29)(H,24,28).
What are the key properties of 4-nitro-N-(6-oxo-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepin-3-yl)benzamide?
4-nitro-N-(6-oxo-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepin-3-yl)benzamide has a molecular weight of 413.39 g/mol, XLogP of 3.82, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-(6-oxo-5,7-dihydrobenzimidazolo[1,2-d][1,4]benzodiazepin-3-yl)benzamide is sourced from PubChem (CID 155522299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).