(4-hydroxy-4-methylazepan-1-yl)-(3-methyl-1-benzofuran-2-yl)methanone

C17H21NO3 — CID 107406469

IUPAC(4-hydroxy-4-methylazepan-1-yl)-(3-methyl-1-benzofuran-2-yl)methanone
SMILESCc1c(C(=O)N2CCCC(C)(O)CC2)oc2ccccc12
InChIInChI=1S/C17H21NO3/c1-12-13-6-3-4-7-14(13)21-15(12)16(19)18-10-5-8-17(2,20)9-11-18/h3-4,6-7,20H,5,8-11H2,1-2H3
InChIKeyUNPOCUSUVXROAB-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.12
Rot. Bonds1

About (4-hydroxy-4-methylazepan-1-yl)-(3-methyl-1-benzofuran-2-yl)methanone

(4-hydroxy-4-methylazepan-1-yl)-(3-methyl-1-benzofuran-2-yl)methanone (PubChem CID 107406469) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is (4-hydroxy-4-methylazepan-1-yl)-(3-methyl-1-benzofuran-2-yl)methanone.

Molecular Properties

Compound Name(4-hydroxy-4-methylazepan-1-yl)-(3-methyl-1-benzofuran-2-yl)methanone
PubChem CID107406469
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name(4-hydroxy-4-methylazepan-1-yl)-(3-methyl-1-benzofuran-2-yl)methanone
SMILESCc1c(C(=O)N2CCCC(C)(O)CC2)oc2ccccc12
InChIInChI=1S/C17H21NO3/c1-12-13-6-3-4-7-14(13)21-15(12)16(19)18-10-5-8-17(2,20)9-11-18/h3-4,6-7,20H,5,8-11H2,1-2H3
InChIKeyUNPOCUSUVXROAB-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

(3-methyl-1-benzofuran-2-yl)-piperidin-1-ylmethanone
CID 768762
1-[4-(3-methyl-1-benzofuran-2-carbonyl)piperazin-1-yl]ethanone
CID 24686604
(3-methyl-1-benzofuran-2-yl)-[(3R)-3-methylpiperidin-1-yl]methanone
CID 888224
(3-methyl-1-benzofuran-2-yl)-(4-pyridin-4-ylpiperidin-1-yl)methanone
CID 16676076
(2-chlorophenyl)-[4-(3-methyl-1-benzofuran-2-carbonyl)piperazin-1-yl]methanone
CID 17482867
(4-amino-3,3-dimethylpiperidin-1-yl)-(3-methyl-1-benzofuran-2-yl)methanone
CID 120817018
(3-methyl-1-benzofuran-2-yl)-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 23739584
(3-methyl-1-benzofuran-2-yl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 35856061
(2-chlorophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107406239
(4-hydroxy-4-methylazepan-1-yl)-(1-methylindol-3-yl)methanone
CID 107406447
3-methyl-1-benzofuran-2-carboxylic acid
CID 600591
[4-hydroxy-2-(oxan-4-yl)-2,9-diazaspiro[5.5]undecan-9-yl]-(3-methyl-1-benzofuran-2-yl)methanone
CID 171910424

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-4-methylazepan-1-yl)-(3-methyl-1-benzofuran-2-yl)methanone?
The IUPAC name of (4-hydroxy-4-methylazepan-1-yl)-(3-methyl-1-benzofuran-2-yl)methanone (CID 107406469) is (4-hydroxy-4-methylazepan-1-yl)-(3-methyl-1-benzofuran-2-yl)methanone.
What is the SMILES notation for (4-hydroxy-4-methylazepan-1-yl)-(3-methyl-1-benzofuran-2-yl)methanone?
The canonical SMILES for (4-hydroxy-4-methylazepan-1-yl)-(3-methyl-1-benzofuran-2-yl)methanone is Cc1c(C(=O)N2CCCC(C)(O)CC2)oc2ccccc12.
What is the InChIKey of (4-hydroxy-4-methylazepan-1-yl)-(3-methyl-1-benzofuran-2-yl)methanone?
The InChIKey is UNPOCUSUVXROAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-12-13-6-3-4-7-14(13)21-15(12)16(19)18-10-5-8-17(2,20)9-11-18/h3-4,6-7,20H,5,8-11H2,1-2H3.
What are the key properties of (4-hydroxy-4-methylazepan-1-yl)-(3-methyl-1-benzofuran-2-yl)methanone?
(4-hydroxy-4-methylazepan-1-yl)-(3-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)-(3-methyl-1-benzofuran-2-yl)methanone is sourced from PubChem (CID 107406469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).