(5-methyl-1-benzofuran-2-yl)-[(2R)-2-pyridin-4-ylazepan-1-yl]methanone

C21H22N2O2 — CID 94808587

IUPAC(5-methyl-1-benzofuran-2-yl)-[(2R)-2-pyridin-4-ylazepan-1-yl]methanone
SMILESCc1ccc2oc(C(=O)N3CCCCC[C@@H]3c3ccncc3)cc2c1
InChIInChI=1S/C21H22N2O2/c1-15-6-7-19-17(13-15)14-20(25-19)21(24)23-12-4-2-3-5-18(23)16-8-10-22-11-9-16/h6-11,13-14,18H,2-5,12H2,1H3/t18-/m1/s1
InChIKeyHBBOMUSXYFORCM-GOSISDBHSA-N
MW334.42 g/mol
LogP4.89
Rot. Bonds2

About (5-methyl-1-benzofuran-2-yl)-[(2R)-2-pyridin-4-ylazepan-1-yl]methanone

(5-methyl-1-benzofuran-2-yl)-[(2R)-2-pyridin-4-ylazepan-1-yl]methanone (PubChem CID 94808587) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is (5-methyl-1-benzofuran-2-yl)-[(2R)-2-pyridin-4-ylazepan-1-yl]methanone.

Molecular Properties

Compound Name(5-methyl-1-benzofuran-2-yl)-[(2R)-2-pyridin-4-ylazepan-1-yl]methanone
PubChem CID94808587
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Name(5-methyl-1-benzofuran-2-yl)-[(2R)-2-pyridin-4-ylazepan-1-yl]methanone
SMILESCc1ccc2oc(C(=O)N3CCCCC[C@@H]3c3ccncc3)cc2c1
InChIInChI=1S/C21H22N2O2/c1-15-6-7-19-17(13-15)14-20(25-19)21(24)23-12-4-2-3-5-18(23)16-8-10-22-11-9-16/h6-11,13-14,18H,2-5,12H2,1H3/t18-/m1/s1
InChIKeyHBBOMUSXYFORCM-GOSISDBHSA-N
XLogP4.89
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (5-methyl-1-benzofuran-2-yl)-[(2R)-2-pyridin-4-ylazepan-1-yl]methanone with MolForge

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Related Compounds

(5-chloro-1-benzofuran-2-yl)-(2-pyridin-4-ylazepan-1-yl)methanone
CID 55764469
1-benzofuran-2-yl-[(2S)-2-pyridin-4-ylazepan-1-yl]methanone
CID 94249820
[2-(aminomethyl)azepan-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone
CID 116639875
(2,6-dimethylquinolin-3-yl)-(2-pyridin-4-ylazepan-1-yl)methanone
CID 55764274
4-methyl-2-(2-pyridin-4-ylazepane-1-carbonyl)benzenesulfonamide
CID 166186122
methyl 1-(5-methyl-1-benzofuran-2-carbonyl)pyrrolidine-2-carboxylate
CID 61219649
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone
CID 66261699
(7-methylimidazo[1,2-a]pyridin-2-yl)-[(2S)-2-pyridin-4-ylazepan-1-yl]methanone
CID 94249778
[2-(3-hydroxypropyl)pyrrolidin-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone
CID 62467038
2-(2,5-dimethylphenyl)sulfanyl-1-(2-pyridin-4-ylazepan-1-yl)ethanone
CID 55764276
(5-bromofuran-2-yl)-(2-pyridin-4-ylpyrrolidin-1-yl)methanone
CID 60715504
methyl 6-[(2R)-2-pyridin-4-ylazepane-1-carbonyl]pyridine-2-carboxylate
CID 94808535

Frequently Asked Questions

What is the IUPAC name of (5-methyl-1-benzofuran-2-yl)-[(2R)-2-pyridin-4-ylazepan-1-yl]methanone?
The IUPAC name of (5-methyl-1-benzofuran-2-yl)-[(2R)-2-pyridin-4-ylazepan-1-yl]methanone (CID 94808587) is (5-methyl-1-benzofuran-2-yl)-[(2R)-2-pyridin-4-ylazepan-1-yl]methanone.
What is the SMILES notation for (5-methyl-1-benzofuran-2-yl)-[(2R)-2-pyridin-4-ylazepan-1-yl]methanone?
The canonical SMILES for (5-methyl-1-benzofuran-2-yl)-[(2R)-2-pyridin-4-ylazepan-1-yl]methanone is Cc1ccc2oc(C(=O)N3CCCCC[C@@H]3c3ccncc3)cc2c1.
What is the InChIKey of (5-methyl-1-benzofuran-2-yl)-[(2R)-2-pyridin-4-ylazepan-1-yl]methanone?
The InChIKey is HBBOMUSXYFORCM-GOSISDBHSA-N. The full InChI is InChI=1S/C21H22N2O2/c1-15-6-7-19-17(13-15)14-20(25-19)21(24)23-12-4-2-3-5-18(23)16-8-10-22-11-9-16/h6-11,13-14,18H,2-5,12H2,1H3/t18-/m1/s1.
What are the key properties of (5-methyl-1-benzofuran-2-yl)-[(2R)-2-pyridin-4-ylazepan-1-yl]methanone?
(5-methyl-1-benzofuran-2-yl)-[(2R)-2-pyridin-4-ylazepan-1-yl]methanone has a molecular weight of 334.42 g/mol, XLogP of 4.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-1-benzofuran-2-yl)-[(2R)-2-pyridin-4-ylazepan-1-yl]methanone is sourced from PubChem (CID 94808587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).