11-[4-(2-methoxyethylamino)-3-nitrobenzoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C21H24N4O5 — CID 126479372

IUPAC11-[4-(2-methoxyethylamino)-3-nitrobenzoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCOCCNc1ccc(C(=O)N2CC3CC(C2)c2cccc(=O)n2C3)cc1[N+](=O)[O-]
InChIInChI=1S/C21H24N4O5/c1-30-8-7-22-17-6-5-15(10-19(17)25(28)29)21(27)23-11-14-9-16(13-23)18-3-2-4-20(26)24(18)12-14/h2-6,10,14,16,22H,7-9,11-13H2,1H3
InChIKeyZWIISITYNUCXON-UHFFFAOYSA-N
MW412.45 g/mol
LogP2.07
Rot. Bonds6

About 11-[4-(2-methoxyethylamino)-3-nitrobenzoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

11-[4-(2-methoxyethylamino)-3-nitrobenzoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 126479372) has the molecular formula C21H24N4O5 and a molecular weight of 412.45 g/mol. Its IUPAC name is 11-[4-(2-methoxyethylamino)-3-nitrobenzoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name11-[4-(2-methoxyethylamino)-3-nitrobenzoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID126479372
Molecular FormulaC21H24N4O5
Molecular Weight412.45 g/mol
Exact Mass412.17
IUPAC Name11-[4-(2-methoxyethylamino)-3-nitrobenzoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCOCCNc1ccc(C(=O)N2CC3CC(C2)c2cccc(=O)n2C3)cc1[N+](=O)[O-]
InChIInChI=1S/C21H24N4O5/c1-30-8-7-22-17-6-5-15(10-19(17)25(28)29)21(27)23-11-14-9-16(13-23)18-3-2-4-20(26)24(18)12-14/h2-6,10,14,16,22H,7-9,11-13H2,1H3
InChIKeyZWIISITYNUCXON-UHFFFAOYSA-N
XLogP2.07
TPSA106.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

ethyl 4-[2-nitro-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]anilino]piperidine-1-carboxylate
CID 92695042
(1R,9S)-11-(3,4-dimethoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 42235431
(1R,9S)-11-(3,4,5-trimethoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 40817459
4-methoxy-N-[1-(5-methylfuran-2-yl)-3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)prop-1-en-2-yl]-3-nitrobenzamide
CID 3640584
[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-[4-(2-methoxyethylamino)-3-nitrophenyl]methanone
CID 55879029
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
(1R,9S)-11-(1H-indole-6-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 99982725
N-cyclopropyl-1-[4-(2-methoxyethylamino)-3-nitrobenzoyl]piperidine-4-carboxamide
CID 55904913
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-cyclohexyl-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 51254591
4-(2-methoxyethylamino)-3-nitrobenzamide
CID 4883684
3,5-dinitro-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzoic acid
CID 92698851

Frequently Asked Questions

What is the IUPAC name of 11-[4-(2-methoxyethylamino)-3-nitrobenzoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of 11-[4-(2-methoxyethylamino)-3-nitrobenzoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 126479372) is 11-[4-(2-methoxyethylamino)-3-nitrobenzoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for 11-[4-(2-methoxyethylamino)-3-nitrobenzoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for 11-[4-(2-methoxyethylamino)-3-nitrobenzoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is COCCNc1ccc(C(=O)N2CC3CC(C2)c2cccc(=O)n2C3)cc1[N+](=O)[O-].
What is the InChIKey of 11-[4-(2-methoxyethylamino)-3-nitrobenzoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is ZWIISITYNUCXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O5/c1-30-8-7-22-17-6-5-15(10-19(17)25(28)29)21(27)23-11-14-9-16(13-23)18-3-2-4-20(26)24(18)12-14/h2-6,10,14,16,22H,7-9,11-13H2,1H3.
What are the key properties of 11-[4-(2-methoxyethylamino)-3-nitrobenzoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
11-[4-(2-methoxyethylamino)-3-nitrobenzoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 412.45 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-(2-methoxyethylamino)-3-nitrobenzoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 126479372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).