N-(2-methoxyphenyl)-3-nitro-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide

C25H24N4O5 — CID 15993053

IUPACN-(2-methoxyphenyl)-3-nitro-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide
SMILESCOc1ccccc1NC(=O)c1ccc(N2CC3CC(C2)c2cccc(=O)n2C3)c([N+](=O)[O-])c1
InChIInChI=1S/C25H24N4O5/c1-34-23-7-3-2-5-19(23)26-25(31)17-9-10-21(22(12-17)29(32)33)27-13-16-11-18(15-27)20-6-4-8-24(30)28(20)14-16/h2-10,12,16,18H,11,13-15H2,1H3,(H,26,31)
InChIKeyAOZOLYMGWPLLFJ-UHFFFAOYSA-N
MW460.49 g/mol
LogP3.64
Rot. Bonds5

About N-(2-methoxyphenyl)-3-nitro-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide

N-(2-methoxyphenyl)-3-nitro-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide (PubChem CID 15993053) has the molecular formula C25H24N4O5 and a molecular weight of 460.49 g/mol. Its IUPAC name is N-(2-methoxyphenyl)-3-nitro-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide.

Molecular Properties

Compound NameN-(2-methoxyphenyl)-3-nitro-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide
PubChem CID15993053
Molecular FormulaC25H24N4O5
Molecular Weight460.49 g/mol
Exact Mass460.17
IUPAC NameN-(2-methoxyphenyl)-3-nitro-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide
SMILESCOc1ccccc1NC(=O)c1ccc(N2CC3CC(C2)c2cccc(=O)n2C3)c([N+](=O)[O-])c1
InChIInChI=1S/C25H24N4O5/c1-34-23-7-3-2-5-19(23)26-25(31)17-9-10-21(22(12-17)29(32)33)27-13-16-11-18(15-27)20-6-4-8-24(30)28(20)14-16/h2-10,12,16,18H,11,13-15H2,1H3,(H,26,31)
InChIKeyAOZOLYMGWPLLFJ-UHFFFAOYSA-N
XLogP3.64
TPSA106.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

3-nitro-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-N-(3,4,5-trimethoxyphenyl)benzamide
CID 92694977
N-[5-[(2-methoxyphenyl)carbamoyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]pyridine-4-carboxamide
CID 5057311
N-[5-[(2-methoxyphenyl)carbamoyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]pyridine-3-carboxamide
CID 93473808
3-[(4-fluorobenzoyl)amino]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-N-(3,4,5-trimethoxyphenyl)benzamide
CID 98350979
methyl 2-[[3-[(4-fluorobenzoyl)amino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzoyl]amino]benzoate
CID 3344776
4-methoxy-N-[5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]benzamide
CID 94850737
3,4,5-trimethoxy-N-[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-5-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 5185310
N-[5-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-2,6-difluorobenzamide
CID 46371141
4-tert-butyl-N-[5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]benzamide
CID 15995440
2,6-difluoro-N-[5-[(2-fluorophenyl)carbamoyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]benzamide
CID 98362452
N-[5-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]thiophene-2-carboxamide
CID 98350944
(1R,9R)-N-(2-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 6545115

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyphenyl)-3-nitro-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide?
The IUPAC name of N-(2-methoxyphenyl)-3-nitro-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide (CID 15993053) is N-(2-methoxyphenyl)-3-nitro-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide.
What is the SMILES notation for N-(2-methoxyphenyl)-3-nitro-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide?
The canonical SMILES for N-(2-methoxyphenyl)-3-nitro-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide is COc1ccccc1NC(=O)c1ccc(N2CC3CC(C2)c2cccc(=O)n2C3)c([N+](=O)[O-])c1.
What is the InChIKey of N-(2-methoxyphenyl)-3-nitro-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide?
The InChIKey is AOZOLYMGWPLLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O5/c1-34-23-7-3-2-5-19(23)26-25(31)17-9-10-21(22(12-17)29(32)33)27-13-16-11-18(15-27)20-6-4-8-24(30)28(20)14-16/h2-10,12,16,18H,11,13-15H2,1H3,(H,26,31).
What are the key properties of N-(2-methoxyphenyl)-3-nitro-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide?
N-(2-methoxyphenyl)-3-nitro-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide has a molecular weight of 460.49 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyphenyl)-3-nitro-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzamide is sourced from PubChem (CID 15993053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).