2-[acetyl(methyl)amino]-N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-1-benzofuran-6-carboxamide

C18H21N3O3 — CID 91109399

IUPAC2-[acetyl(methyl)amino]-N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-1-benzofuran-6-carboxamide
SMILESCC(=O)N(C)c1cc2ccc(C(=O)N[C@@H]3C[C@H]4CC[C@@H]3N4)cc2o1
InChIInChI=1S/C18H21N3O3/c1-10(22)21(2)17-8-11-3-4-12(7-16(11)24-17)18(23)20-15-9-13-5-6-14(15)19-13/h3-4,7-8,13-15,19H,5-6,9H2,1-2H3,(H,20,23)/t13-,14+,15-/m1/s1
InChIKeyWHWAISHKFBYCHY-QLFBSQMISA-N
MW327.38 g/mol
LogP2.04
Rot. Bonds3

About 2-[acetyl(methyl)amino]-N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-1-benzofuran-6-carboxamide

2-[acetyl(methyl)amino]-N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-1-benzofuran-6-carboxamide (PubChem CID 91109399) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 2-[acetyl(methyl)amino]-N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-1-benzofuran-6-carboxamide.

Molecular Properties

Compound Name2-[acetyl(methyl)amino]-N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-1-benzofuran-6-carboxamide
PubChem CID91109399
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name2-[acetyl(methyl)amino]-N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-1-benzofuran-6-carboxamide
SMILESCC(=O)N(C)c1cc2ccc(C(=O)N[C@@H]3C[C@H]4CC[C@@H]3N4)cc2o1
InChIInChI=1S/C18H21N3O3/c1-10(22)21(2)17-8-11-3-4-12(7-16(11)24-17)18(23)20-15-9-13-5-6-14(15)19-13/h3-4,7-8,13-15,19H,5-6,9H2,1-2H3,(H,20,23)/t13-,14+,15-/m1/s1
InChIKeyWHWAISHKFBYCHY-QLFBSQMISA-N
XLogP2.04
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[acetyl(methyl)amino]-N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-1-benzofuran-5-carboxamide
CID 91459944
methyl 3-[6-[[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]carbamoyl]-1-benzofuran-2-yl]prop-2-ynoate
CID 91423741
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
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]-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-chloro-1-benzothiophene-5-carboxamide
CID 90872241
N-(7-azabicyclo[2.2.1]heptan-2-yl)-8-methoxynaphthalene-2-carboxamide
CID 22243407
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]-3-methylsulfanyl-1-benzofuran-5-carboxamide
CID 91159442

Frequently Asked Questions

What is the IUPAC name of 2-[acetyl(methyl)amino]-N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-1-benzofuran-6-carboxamide?
The IUPAC name of 2-[acetyl(methyl)amino]-N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-1-benzofuran-6-carboxamide (CID 91109399) is 2-[acetyl(methyl)amino]-N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-1-benzofuran-6-carboxamide.
What is the SMILES notation for 2-[acetyl(methyl)amino]-N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-1-benzofuran-6-carboxamide?
The canonical SMILES for 2-[acetyl(methyl)amino]-N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-1-benzofuran-6-carboxamide is CC(=O)N(C)c1cc2ccc(C(=O)N[C@@H]3C[C@H]4CC[C@@H]3N4)cc2o1.
What is the InChIKey of 2-[acetyl(methyl)amino]-N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-1-benzofuran-6-carboxamide?
The InChIKey is WHWAISHKFBYCHY-QLFBSQMISA-N. The full InChI is InChI=1S/C18H21N3O3/c1-10(22)21(2)17-8-11-3-4-12(7-16(11)24-17)18(23)20-15-9-13-5-6-14(15)19-13/h3-4,7-8,13-15,19H,5-6,9H2,1-2H3,(H,20,23)/t13-,14+,15-/m1/s1.
What are the key properties of 2-[acetyl(methyl)amino]-N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-1-benzofuran-6-carboxamide?
2-[acetyl(methyl)amino]-N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-1-benzofuran-6-carboxamide has a molecular weight of 327.38 g/mol, XLogP of 2.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl(methyl)amino]-N-[(1S,2R,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-1-benzofuran-6-carboxamide is sourced from PubChem (CID 91109399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).