(4-hydroxy-4-methylazepan-1-yl)-(5-methyl-1-benzofuran-2-yl)methanone

C17H21NO3 — CID 107406227

IUPAC(4-hydroxy-4-methylazepan-1-yl)-(5-methyl-1-benzofuran-2-yl)methanone
SMILESCc1ccc2oc(C(=O)N3CCCC(C)(O)CC3)cc2c1
InChIInChI=1S/C17H21NO3/c1-12-4-5-14-13(10-12)11-15(21-14)16(19)18-8-3-6-17(2,20)7-9-18/h4-5,10-11,20H,3,6-9H2,1-2H3
InChIKeyKALKUSHNPLFFSK-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.12
Rot. Bonds1

About (4-hydroxy-4-methylazepan-1-yl)-(5-methyl-1-benzofuran-2-yl)methanone

(4-hydroxy-4-methylazepan-1-yl)-(5-methyl-1-benzofuran-2-yl)methanone (PubChem CID 107406227) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is (4-hydroxy-4-methylazepan-1-yl)-(5-methyl-1-benzofuran-2-yl)methanone.

Molecular Properties

Compound Name(4-hydroxy-4-methylazepan-1-yl)-(5-methyl-1-benzofuran-2-yl)methanone
PubChem CID107406227
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name(4-hydroxy-4-methylazepan-1-yl)-(5-methyl-1-benzofuran-2-yl)methanone
SMILESCc1ccc2oc(C(=O)N3CCCC(C)(O)CC3)cc2c1
InChIInChI=1S/C17H21NO3/c1-12-4-5-14-13(10-12)11-15(21-14)16(19)18-8-3-6-17(2,20)7-9-18/h4-5,10-11,20H,3,6-9H2,1-2H3
InChIKeyKALKUSHNPLFFSK-UHFFFAOYSA-N
XLogP3.12
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5-amino-1-benzofuran-2-yl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107403394
(5-amino-1-benzofuran-2-yl)-(4,4-dimethylazepan-1-yl)methanone
CID 65283899
1-(5-methyl-1-benzofuran-2-carbonyl)piperidin-4-one
CID 55012658
(2-hydrazinyl-5-methylphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107408587
3,3-dimethyl-4-(5-methyl-1-benzofuran-2-carbonyl)piperazin-2-one
CID 63608278
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone
CID 55929955
[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone
CID 55929335
azetidin-1-yl-(5-propan-2-yl-1-benzofuran-2-yl)methanone
CID 176932569
[2-(chloromethyl)morpholin-4-yl]-(5-methyl-1-benzofuran-2-yl)methanone
CID 81210117
(4-hydroxy-4-methylazepan-1-yl)-(3-methyl-1-benzofuran-2-yl)methanone
CID 107406469
(5-methyl-1-benzofuran-2-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120997472
(3-amino-4-methylphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107403478

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-4-methylazepan-1-yl)-(5-methyl-1-benzofuran-2-yl)methanone?
The IUPAC name of (4-hydroxy-4-methylazepan-1-yl)-(5-methyl-1-benzofuran-2-yl)methanone (CID 107406227) is (4-hydroxy-4-methylazepan-1-yl)-(5-methyl-1-benzofuran-2-yl)methanone.
What is the SMILES notation for (4-hydroxy-4-methylazepan-1-yl)-(5-methyl-1-benzofuran-2-yl)methanone?
The canonical SMILES for (4-hydroxy-4-methylazepan-1-yl)-(5-methyl-1-benzofuran-2-yl)methanone is Cc1ccc2oc(C(=O)N3CCCC(C)(O)CC3)cc2c1.
What is the InChIKey of (4-hydroxy-4-methylazepan-1-yl)-(5-methyl-1-benzofuran-2-yl)methanone?
The InChIKey is KALKUSHNPLFFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-12-4-5-14-13(10-12)11-15(21-14)16(19)18-8-3-6-17(2,20)7-9-18/h4-5,10-11,20H,3,6-9H2,1-2H3.
What are the key properties of (4-hydroxy-4-methylazepan-1-yl)-(5-methyl-1-benzofuran-2-yl)methanone?
(4-hydroxy-4-methylazepan-1-yl)-(5-methyl-1-benzofuran-2-yl)methanone has a molecular weight of 287.36 g/mol, XLogP of 3.12, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-4-methylazepan-1-yl)-(5-methyl-1-benzofuran-2-yl)methanone is sourced from PubChem (CID 107406227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).