N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-(aziridine-1-carbonyl)-1-benzofuran-5-carboxamide

C18H19N3O3 — CID 11723831

IUPACN-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-(aziridine-1-carbonyl)-1-benzofuran-5-carboxamide
SMILESO=C(N[C@@H]1C[C@H]2CC[C@@H]1N2)c1ccc2oc(C(=O)N3CC3)cc2c1
InChIInChI=1S/C18H19N3O3/c22-17(20-14-9-12-2-3-13(14)19-12)10-1-4-15-11(7-10)8-16(24-15)18(23)21-5-6-21/h1,4,7-8,12-14,19H,2-3,5-6,9H2,(H,20,22)/t12-,13+,14-/m1/s1
InChIKeyMRXQROJZLMPERL-HZSPNIEDSA-N
MW325.37 g/mol
LogP1.51
Rot. Bonds3

About N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-(aziridine-1-carbonyl)-1-benzofuran-5-carboxamide

N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-(aziridine-1-carbonyl)-1-benzofuran-5-carboxamide (PubChem CID 11723831) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-(aziridine-1-carbonyl)-1-benzofuran-5-carboxamide.

Molecular Properties

Compound NameN-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-(aziridine-1-carbonyl)-1-benzofuran-5-carboxamide
PubChem CID11723831
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC NameN-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-(aziridine-1-carbonyl)-1-benzofuran-5-carboxamide
SMILESO=C(N[C@@H]1C[C@H]2CC[C@@H]1N2)c1ccc2oc(C(=O)N3CC3)cc2c1
InChIInChI=1S/C18H19N3O3/c22-17(20-14-9-12-2-3-13(14)19-12)10-1-4-15-11(7-10)8-16(24-15)18(23)21-5-6-21/h1,4,7-8,12-14,19H,2-3,5-6,9H2,(H,20,22)/t12-,13+,14-/m1/s1
InChIKeyMRXQROJZLMPERL-HZSPNIEDSA-N
XLogP1.51
TPSA74.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-(piperidine-1-carbonyl)-1-benzofuran-5-carboxamide
CID 10451610
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-sulfanyl-1-benzofuran-5-carboxamide
CID 91358573
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-pyrrolidin-1-yl-1-benzofuran-5-carboxamide
CID 69362588
2-[acetyl(methyl)amino]-N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-1-benzofuran-5-carboxamide
CID 91459944
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-(azetidine-1-carbonyl)-1-benzofuran-5-carboxamide
CID 91222901
3-amino-N-[(2R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-hydroxybenzamide
CID 59059436
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-iodo-1-benzofuran-5-carboxamide
CID 90847887
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 45087059
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-piperidin-1-yl-1-benzofuran-5-carboxamide
CID 91253874
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-chloro-1-benzothiophene-5-carboxamide
CID 90872241
3-acetyl-N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-1-benzofuran-5-carboxamide
CID 90841268
2-[acetyl(methyl)amino]-N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-1-benzofuran-6-carboxamide
CID 91109399

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-(aziridine-1-carbonyl)-1-benzofuran-5-carboxamide?
The IUPAC name of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-(aziridine-1-carbonyl)-1-benzofuran-5-carboxamide (CID 11723831) is N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-(aziridine-1-carbonyl)-1-benzofuran-5-carboxamide.
What is the SMILES notation for N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-(aziridine-1-carbonyl)-1-benzofuran-5-carboxamide?
The canonical SMILES for N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-(aziridine-1-carbonyl)-1-benzofuran-5-carboxamide is O=C(N[C@@H]1C[C@H]2CC[C@@H]1N2)c1ccc2oc(C(=O)N3CC3)cc2c1.
What is the InChIKey of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-(aziridine-1-carbonyl)-1-benzofuran-5-carboxamide?
The InChIKey is MRXQROJZLMPERL-HZSPNIEDSA-N. The full InChI is InChI=1S/C18H19N3O3/c22-17(20-14-9-12-2-3-13(14)19-12)10-1-4-15-11(7-10)8-16(24-15)18(23)21-5-6-21/h1,4,7-8,12-14,19H,2-3,5-6,9H2,(H,20,22)/t12-,13+,14-/m1/s1.
What are the key properties of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-(aziridine-1-carbonyl)-1-benzofuran-5-carboxamide?
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-(aziridine-1-carbonyl)-1-benzofuran-5-carboxamide has a molecular weight of 325.37 g/mol, XLogP of 1.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-(aziridine-1-carbonyl)-1-benzofuran-5-carboxamide is sourced from PubChem (CID 11723831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).