N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(2-oxochromen-3-yl)benzamide

C23H22N2O3 — CID 3478875

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-4-(2-oxochromen-3-yl)benzamide
SMILESO=C(NC1CN2CCC1CC2)c1ccc(-c2cc3ccccc3oc2=O)cc1
InChIInChI=1S/C23H22N2O3/c26-22(24-20-14-25-11-9-16(20)10-12-25)17-7-5-15(6-8-17)19-13-18-3-1-2-4-21(18)28-23(19)27/h1-8,13,16,20H,9-12,14H2,(H,24,26)
InChIKeyDASQRPUMHBTAFH-UHFFFAOYSA-N
MW374.44 g/mol
LogP3.28
Rot. Bonds3

About N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(2-oxochromen-3-yl)benzamide

N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(2-oxochromen-3-yl)benzamide (PubChem CID 3478875) has the molecular formula C23H22N2O3 and a molecular weight of 374.44 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(2-oxochromen-3-yl)benzamide.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-4-(2-oxochromen-3-yl)benzamide
PubChem CID3478875
Molecular FormulaC23H22N2O3
Molecular Weight374.44 g/mol
Exact Mass374.16
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-4-(2-oxochromen-3-yl)benzamide
SMILESO=C(NC1CN2CCC1CC2)c1ccc(-c2cc3ccccc3oc2=O)cc1
InChIInChI=1S/C23H22N2O3/c26-22(24-20-14-25-11-9-16(20)10-12-25)17-7-5-15(6-8-17)19-13-18-3-1-2-4-21(18)28-23(19)27/h1-8,13,16,20H,9-12,14H2,(H,24,26)
InChIKeyDASQRPUMHBTAFH-UHFFFAOYSA-N
XLogP3.28
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(2-methylphenyl)benzamide
CID 91404239
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(1,3-dioxoisoindol-2-yl)benzamide
CID 18775468
N-(1-azabicyclo[2.2.2]octan-3-yl)benzamide;hydrochloride
CID 19766290
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-5-(13C)carboxamide
CID 10107236
N-(1-azabicyclo[2.2.2]octan-3-yl)phenazine-2-carboxamide
CID 12985341
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-methyl-1-benzofuran-6-carboxamide
CID 10356529
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methyl-1-benzofuran-6-carboxamide
CID 22481785
4-[4-(1-azabicyclo[2.2.2]octan-3-ylcarbamoyl)phenyl]-3-methoxybenzoic acid
CID 131929147
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-(125I)iodo(125I)benzamide
CID 11325679
4-(2-oxochromen-3-yl)benzoate
CID 4249737
N-[(1S,2R)-2-(hydroxymethyl)cyclopentyl]-3-(2-oxochromen-3-yl)benzamide
CID 171907967
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(3-fluorophenyl)benzamide
CID 67326377

Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(2-oxochromen-3-yl)benzamide?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(2-oxochromen-3-yl)benzamide (CID 3478875) is N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(2-oxochromen-3-yl)benzamide.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(2-oxochromen-3-yl)benzamide?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(2-oxochromen-3-yl)benzamide is O=C(NC1CN2CCC1CC2)c1ccc(-c2cc3ccccc3oc2=O)cc1.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(2-oxochromen-3-yl)benzamide?
The InChIKey is DASQRPUMHBTAFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O3/c26-22(24-20-14-25-11-9-16(20)10-12-25)17-7-5-15(6-8-17)19-13-18-3-1-2-4-21(18)28-23(19)27/h1-8,13,16,20H,9-12,14H2,(H,24,26).
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(2-oxochromen-3-yl)benzamide?
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(2-oxochromen-3-yl)benzamide has a molecular weight of 374.44 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(2-oxochromen-3-yl)benzamide is sourced from PubChem (CID 3478875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).