1-azabicyclo[2.2.2]octane;7-[3-(cyclobutanecarbonylamino)phenyl]-1-benzofuran-2-carboxamide

C27H31N3O3 — CID 142838803

IUPAC1-azabicyclo[2.2.2]octane;7-[3-(cyclobutanecarbonylamino)phenyl]-1-benzofuran-2-carboxamide
SMILESC1CN2CCC1CC2.NC(=O)c1cc2cccc(-c3cccc(NC(=O)C4CCC4)c3)c2o1
InChIInChI=1S/C20H18N2O3.C7H13N/c21-19(23)17-11-14-7-3-9-16(18(14)25-17)13-6-2-8-15(10-13)22-20(24)12-4-1-5-12;1-4-8-5-2-7(1)3-6-8/h2-3,6-12H,1,4-5H2,(H2,21,23)(H,22,24);7H,1-6H2
InChIKeyVNJHCOAGVZFZOQ-UHFFFAOYSA-N
MW445.56 g/mol
LogP5.04
Rot. Bonds4

About 1-azabicyclo[2.2.2]octane;7-[3-(cyclobutanecarbonylamino)phenyl]-1-benzofuran-2-carboxamide

1-azabicyclo[2.2.2]octane;7-[3-(cyclobutanecarbonylamino)phenyl]-1-benzofuran-2-carboxamide (PubChem CID 142838803) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octane;7-[3-(cyclobutanecarbonylamino)phenyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octane;7-[3-(cyclobutanecarbonylamino)phenyl]-1-benzofuran-2-carboxamide
PubChem CID142838803
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC Name1-azabicyclo[2.2.2]octane;7-[3-(cyclobutanecarbonylamino)phenyl]-1-benzofuran-2-carboxamide
SMILESC1CN2CCC1CC2.NC(=O)c1cc2cccc(-c3cccc(NC(=O)C4CCC4)c3)c2o1
InChIInChI=1S/C20H18N2O3.C7H13N/c21-19(23)17-11-14-7-3-9-16(18(14)25-17)13-6-2-8-15(10-13)22-20(24)12-4-1-5-12;1-4-8-5-2-7(1)3-6-8/h2-3,6-12H,1,4-5H2,(H2,21,23)(H,22,24);7H,1-6H2
InChIKeyVNJHCOAGVZFZOQ-UHFFFAOYSA-N
XLogP5.04
TPSA88.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.56
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[2-(cyclobutanecarbonylamino)phenyl]-1-benzofuran-2-carboxamide
CID 58675178
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(2-methylpropanoylamino)phenyl]-1-benzofuran-2-carboxamide;hydrochloride
CID 67314782
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(cyclohexanecarbonylamino)phenyl]-1-benzothiophene-2-carboxamide
CID 58675229
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(cyclopentanecarbonylamino)phenyl]-1-benzothiophene-2-carboxamide;hydrochloride
CID 67314904
[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[7-[3-(furan-2-carbonylamino)phenyl]-1-benzofuran-2-carbonyl]azanium
CID 142838850
N-[3-[2-[2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1-benzofuran-7-yl]phenyl]furan-2-carboxamide
CID 58485507
3-[2-[[(7S)-1-azabicyclo[4.2.2]decan-7-yl]carbamoyl]-1-benzofuran-7-yl]benzoic acid
CID 70816817
N-[3-[2-(2-amino-2-oxoethyl)tetrazol-5-yl]phenyl]cyclobutanecarboxamide
CID 1440253
5-(cyclobutanecarbonylamino)-1-benzofuran-2-carboxylic acid
CID 120690709
N-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]cyclobutanecarboxamide
CID 35521938
N-(3-acetamidophenyl)cyclobutanecarboxamide
CID 2666370
N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]cyclohexanecarboxamide
CID 8960812

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octane;7-[3-(cyclobutanecarbonylamino)phenyl]-1-benzofuran-2-carboxamide?
The IUPAC name of 1-azabicyclo[2.2.2]octane;7-[3-(cyclobutanecarbonylamino)phenyl]-1-benzofuran-2-carboxamide (CID 142838803) is 1-azabicyclo[2.2.2]octane;7-[3-(cyclobutanecarbonylamino)phenyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 1-azabicyclo[2.2.2]octane;7-[3-(cyclobutanecarbonylamino)phenyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 1-azabicyclo[2.2.2]octane;7-[3-(cyclobutanecarbonylamino)phenyl]-1-benzofuran-2-carboxamide is C1CN2CCC1CC2.NC(=O)c1cc2cccc(-c3cccc(NC(=O)C4CCC4)c3)c2o1.
What is the InChIKey of 1-azabicyclo[2.2.2]octane;7-[3-(cyclobutanecarbonylamino)phenyl]-1-benzofuran-2-carboxamide?
The InChIKey is VNJHCOAGVZFZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3.C7H13N/c21-19(23)17-11-14-7-3-9-16(18(14)25-17)13-6-2-8-15(10-13)22-20(24)12-4-1-5-12;1-4-8-5-2-7(1)3-6-8/h2-3,6-12H,1,4-5H2,(H2,21,23)(H,22,24);7H,1-6H2.
What are the key properties of 1-azabicyclo[2.2.2]octane;7-[3-(cyclobutanecarbonylamino)phenyl]-1-benzofuran-2-carboxamide?
1-azabicyclo[2.2.2]octane;7-[3-(cyclobutanecarbonylamino)phenyl]-1-benzofuran-2-carboxamide has a molecular weight of 445.56 g/mol, XLogP of 5.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octane;7-[3-(cyclobutanecarbonylamino)phenyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 142838803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).