N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-(azetidine-1-carbonyl)-1-benzofuran-5-carboxamide

C19H21N3O3 — CID 91222901

IUPACN-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-(azetidine-1-carbonyl)-1-benzofuran-5-carboxamide
SMILESO=C(N[C@@H]1C[C@H]2CC[C@@H]1N2)c1ccc2occ(C(=O)N3CCC3)c2c1
InChIInChI=1S/C19H21N3O3/c23-18(21-16-9-12-3-4-15(16)20-12)11-2-5-17-13(8-11)14(10-25-17)19(24)22-6-1-7-22/h2,5,8,10,12,15-16,20H,1,3-4,6-7,9H2,(H,21,23)/t12-,15+,16-/m1/s1
InChIKeyUCJOFJXMWYROIR-UHOFOFEASA-N
MW339.40 g/mol
LogP1.90
Rot. Bonds3

About N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-(azetidine-1-carbonyl)-1-benzofuran-5-carboxamide

N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-(azetidine-1-carbonyl)-1-benzofuran-5-carboxamide (PubChem CID 91222901) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-(azetidine-1-carbonyl)-1-benzofuran-5-carboxamide.

Molecular Properties

Compound NameN-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-(azetidine-1-carbonyl)-1-benzofuran-5-carboxamide
PubChem CID91222901
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC NameN-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-(azetidine-1-carbonyl)-1-benzofuran-5-carboxamide
SMILESO=C(N[C@@H]1C[C@H]2CC[C@@H]1N2)c1ccc2occ(C(=O)N3CCC3)c2c1
InChIInChI=1S/C19H21N3O3/c23-18(21-16-9-12-3-4-15(16)20-12)11-2-5-17-13(8-11)14(10-25-17)19(24)22-6-1-7-22/h2,5,8,10,12,15-16,20H,1,3-4,6-7,9H2,(H,21,23)/t12-,15+,16-/m1/s1
InChIKeyUCJOFJXMWYROIR-UHOFOFEASA-N
XLogP1.90
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-acetyl-N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-1-benzofuran-5-carboxamide
CID 90841268
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]-3-iodo-1-benzofuran-5-carboxamide
CID 90847887
propan-2-yl 5-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]-1-benzofuran-3-carboxylate
CID 91012469
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-methylsulfanyl-1-benzofuran-5-carboxamide
CID 91159442
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-(aziridine-1-carbonyl)-1-benzofuran-5-carboxamide
CID 11723831
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-pyrrolidin-1-yl-1-benzofuran-5-carboxamide
CID 69362588
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]-1,3-benzodioxole-5-carboxamide
CID 45087059
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-(azetidine-1-carbonyl)thieno[2,3-c]pyridine-5-carboxamide
CID 91577329
3-amino-N-[(2R)-7-azabicyclo[2.2.1]heptan-2-yl]-4-hydroxybenzamide
CID 59059436

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-(azetidine-1-carbonyl)-1-benzofuran-5-carboxamide?
The IUPAC name of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-(azetidine-1-carbonyl)-1-benzofuran-5-carboxamide (CID 91222901) is N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-(azetidine-1-carbonyl)-1-benzofuran-5-carboxamide.
What is the SMILES notation for N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-(azetidine-1-carbonyl)-1-benzofuran-5-carboxamide?
The canonical SMILES for N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-(azetidine-1-carbonyl)-1-benzofuran-5-carboxamide is O=C(N[C@@H]1C[C@H]2CC[C@@H]1N2)c1ccc2occ(C(=O)N3CCC3)c2c1.
What is the InChIKey of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-(azetidine-1-carbonyl)-1-benzofuran-5-carboxamide?
The InChIKey is UCJOFJXMWYROIR-UHOFOFEASA-N. The full InChI is InChI=1S/C19H21N3O3/c23-18(21-16-9-12-3-4-15(16)20-12)11-2-5-17-13(8-11)14(10-25-17)19(24)22-6-1-7-22/h2,5,8,10,12,15-16,20H,1,3-4,6-7,9H2,(H,21,23)/t12-,15+,16-/m1/s1.
What are the key properties of N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-(azetidine-1-carbonyl)-1-benzofuran-5-carboxamide?
N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-3-(azetidine-1-carbonyl)-1-benzofuran-5-carboxamide has a molecular weight of 339.40 g/mol, XLogP of 1.90, 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]-3-(azetidine-1-carbonyl)-1-benzofuran-5-carboxamide is sourced from PubChem (CID 91222901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).