azepan-1-yl-[1-(2-nitrobenzoyl)piperidin-3-yl]methanone

C19H25N3O4 — CID 2933211

IUPACazepan-1-yl-[1-(2-nitrobenzoyl)piperidin-3-yl]methanone
SMILESO=C(c1ccccc1[N+](=O)[O-])N1CCCC(C(=O)N2CCCCCC2)C1
InChIInChI=1S/C19H25N3O4/c23-18(20-11-5-1-2-6-12-20)15-8-7-13-21(14-15)19(24)16-9-3-4-10-17(16)22(25)26/h3-4,9-10,15H,1-2,5-8,11-14H2
InChIKeyJSVAKABNKQIUQO-UHFFFAOYSA-N
MW359.43 g/mol
LogP2.85
Rot. Bonds3

About azepan-1-yl-[1-(2-nitrobenzoyl)piperidin-3-yl]methanone

azepan-1-yl-[1-(2-nitrobenzoyl)piperidin-3-yl]methanone (PubChem CID 2933211) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is azepan-1-yl-[1-(2-nitrobenzoyl)piperidin-3-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[1-(2-nitrobenzoyl)piperidin-3-yl]methanone
PubChem CID2933211
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Nameazepan-1-yl-[1-(2-nitrobenzoyl)piperidin-3-yl]methanone
SMILESO=C(c1ccccc1[N+](=O)[O-])N1CCCC(C(=O)N2CCCCCC2)C1
InChIInChI=1S/C19H25N3O4/c23-18(20-11-5-1-2-6-12-20)15-8-7-13-21(14-15)19(24)16-9-3-4-10-17(16)22(25)26/h3-4,9-10,15H,1-2,5-8,11-14H2
InChIKeyJSVAKABNKQIUQO-UHFFFAOYSA-N
XLogP2.85
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 azepan-1-yl-[1-(2-nitrobenzoyl)piperidin-3-yl]methanone?
The IUPAC name of azepan-1-yl-[1-(2-nitrobenzoyl)piperidin-3-yl]methanone (CID 2933211) is azepan-1-yl-[1-(2-nitrobenzoyl)piperidin-3-yl]methanone.
What is the SMILES notation for azepan-1-yl-[1-(2-nitrobenzoyl)piperidin-3-yl]methanone?
The canonical SMILES for azepan-1-yl-[1-(2-nitrobenzoyl)piperidin-3-yl]methanone is O=C(c1ccccc1[N+](=O)[O-])N1CCCC(C(=O)N2CCCCCC2)C1.
What is the InChIKey of azepan-1-yl-[1-(2-nitrobenzoyl)piperidin-3-yl]methanone?
The InChIKey is JSVAKABNKQIUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4/c23-18(20-11-5-1-2-6-12-20)15-8-7-13-21(14-15)19(24)16-9-3-4-10-17(16)22(25)26/h3-4,9-10,15H,1-2,5-8,11-14H2.
What are the key properties of azepan-1-yl-[1-(2-nitrobenzoyl)piperidin-3-yl]methanone?
azepan-1-yl-[1-(2-nitrobenzoyl)piperidin-3-yl]methanone has a molecular weight of 359.43 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[1-(2-nitrobenzoyl)piperidin-3-yl]methanone is sourced from PubChem (CID 2933211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).