(4-imidazol-1-yl-3-nitrophenyl)-(3-phenyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)methanone

C23H20N4O3 — CID 119037924

IUPAC(4-imidazol-1-yl-3-nitrophenyl)-(3-phenyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)methanone
SMILESO=C(c1ccc(-n2ccnc2)c([N+](=O)[O-])c1)N1C2C=C(c3ccccc3)CC1CC2
InChIInChI=1S/C23H20N4O3/c28-23(17-6-9-21(22(14-17)27(29)30)25-11-10-24-15-25)26-19-7-8-20(26)13-18(12-19)16-4-2-1-3-5-16/h1-6,9-12,14-15,19-20H,7-8,13H2
InChIKeyHFNZXBKUUBPJCS-UHFFFAOYSA-N
MW400.44 g/mol
LogP4.24
Rot. Bonds4

About (4-imidazol-1-yl-3-nitrophenyl)-(3-phenyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)methanone

(4-imidazol-1-yl-3-nitrophenyl)-(3-phenyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)methanone (PubChem CID 119037924) has the molecular formula C23H20N4O3 and a molecular weight of 400.44 g/mol. Its IUPAC name is (4-imidazol-1-yl-3-nitrophenyl)-(3-phenyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)methanone.

Molecular Properties

Compound Name(4-imidazol-1-yl-3-nitrophenyl)-(3-phenyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)methanone
PubChem CID119037924
Molecular FormulaC23H20N4O3
Molecular Weight400.44 g/mol
Exact Mass400.15
IUPAC Name(4-imidazol-1-yl-3-nitrophenyl)-(3-phenyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)methanone
SMILESO=C(c1ccc(-n2ccnc2)c([N+](=O)[O-])c1)N1C2C=C(c3ccccc3)CC1CC2
InChIInChI=1S/C23H20N4O3/c28-23(17-6-9-21(22(14-17)27(29)30)25-11-10-24-15-25)26-19-7-8-20(26)13-18(12-19)16-4-2-1-3-5-16/h1-6,9-12,14-15,19-20H,7-8,13H2
InChIKeyHFNZXBKUUBPJCS-UHFFFAOYSA-N
XLogP4.24
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2,3-dihydroindol-1-yl-(4-imidazol-1-yl-3-nitrophenyl)methanone
CID 7996631
4-imidazol-1-yl-3-nitro-N-(2-phenylphenyl)benzamide
CID 39286914
[4-(1-aminoethyl)piperidin-1-yl]-(4-imidazol-1-yl-3-nitrophenyl)methanone
CID 119520295
(4-imidazol-1-yl-3-nitrophenyl)-[2-(2-phenylethyl)pyrrolidin-1-yl]methanone
CID 55877791
(3-aminopiperidin-1-yl)-(4-imidazol-1-yl-3-nitrophenyl)methanone
CID 119381080
[4-(4-imidazol-1-yl-3-nitrobenzoyl)piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 39404754
N-(1-cyclopropylethyl)-4-imidazol-1-yl-3-nitrobenzamide
CID 45352289
N-(1,1-dioxothian-4-yl)-4-imidazol-1-yl-3-nitrobenzamide
CID 60512004
[3-(hydroxymethyl)piperidin-1-yl]-(4-imidazol-1-yl-3-nitrophenyl)methanone
CID 110878686
(3S,4S)-1-(4-imidazol-1-yl-3-nitrobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950683
4-imidazol-1-yl-3-nitro-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
CID 5000431
N-benzyl-N-(cyclobutylmethyl)-4-imidazol-1-yl-3-nitrobenzamide
CID 60584327

Frequently Asked Questions

What is the IUPAC name of (4-imidazol-1-yl-3-nitrophenyl)-(3-phenyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)methanone?
The IUPAC name of (4-imidazol-1-yl-3-nitrophenyl)-(3-phenyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)methanone (CID 119037924) is (4-imidazol-1-yl-3-nitrophenyl)-(3-phenyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)methanone.
What is the SMILES notation for (4-imidazol-1-yl-3-nitrophenyl)-(3-phenyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)methanone?
The canonical SMILES for (4-imidazol-1-yl-3-nitrophenyl)-(3-phenyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)methanone is O=C(c1ccc(-n2ccnc2)c([N+](=O)[O-])c1)N1C2C=C(c3ccccc3)CC1CC2.
What is the InChIKey of (4-imidazol-1-yl-3-nitrophenyl)-(3-phenyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)methanone?
The InChIKey is HFNZXBKUUBPJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3/c28-23(17-6-9-21(22(14-17)27(29)30)25-11-10-24-15-25)26-19-7-8-20(26)13-18(12-19)16-4-2-1-3-5-16/h1-6,9-12,14-15,19-20H,7-8,13H2.
What are the key properties of (4-imidazol-1-yl-3-nitrophenyl)-(3-phenyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)methanone?
(4-imidazol-1-yl-3-nitrophenyl)-(3-phenyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)methanone has a molecular weight of 400.44 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-imidazol-1-yl-3-nitrophenyl)-(3-phenyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)methanone is sourced from PubChem (CID 119037924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).