(2-chlorofuran-3-yl)-[2-(2-hydroxypropyl)azepan-1-yl]methanone

C14H20ClNO3 — CID 112748131

IUPAC(2-chlorofuran-3-yl)-[2-(2-hydroxypropyl)azepan-1-yl]methanone
SMILESCC(O)CC1CCCCCN1C(=O)c1ccoc1Cl
InChIInChI=1S/C14H20ClNO3/c1-10(17)9-11-5-3-2-4-7-16(11)14(18)12-6-8-19-13(12)15/h6,8,10-11,17H,2-5,7,9H2,1H3
InChIKeyIFKQQYRYAUZBKF-UHFFFAOYSA-N
MW285.77 g/mol
LogP3.09
Rot. Bonds3

About (2-chlorofuran-3-yl)-[2-(2-hydroxypropyl)azepan-1-yl]methanone

(2-chlorofuran-3-yl)-[2-(2-hydroxypropyl)azepan-1-yl]methanone (PubChem CID 112748131) has the molecular formula C14H20ClNO3 and a molecular weight of 285.77 g/mol. Its IUPAC name is (2-chlorofuran-3-yl)-[2-(2-hydroxypropyl)azepan-1-yl]methanone.

Molecular Properties

Compound Name(2-chlorofuran-3-yl)-[2-(2-hydroxypropyl)azepan-1-yl]methanone
PubChem CID112748131
Molecular FormulaC14H20ClNO3
Molecular Weight285.77 g/mol
Exact Mass285.11
IUPAC Name(2-chlorofuran-3-yl)-[2-(2-hydroxypropyl)azepan-1-yl]methanone
SMILESCC(O)CC1CCCCCN1C(=O)c1ccoc1Cl
InChIInChI=1S/C14H20ClNO3/c1-10(17)9-11-5-3-2-4-7-16(11)14(18)12-6-8-19-13(12)15/h6,8,10-11,17H,2-5,7,9H2,1H3
InChIKeyIFKQQYRYAUZBKF-UHFFFAOYSA-N
XLogP3.09
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.77
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2-chlorofuran-3-yl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 106685775
[2-(2-bromoethyl)piperidin-1-yl]-(2-chlorofuran-3-yl)methanone
CID 106689928
(2-chlorofuran-3-yl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone
CID 106686764
(5-fluoro-2-methylphenyl)-[2-(2-hydroxypropyl)azepan-1-yl]methanone
CID 79540818
(4-fluoro-2-hydroxyphenyl)-[2-(2-hydroxypropyl)azepan-1-yl]methanone
CID 107015758
[2-(2-bromopropyl)piperidin-1-yl]-(2-ethylfuran-3-yl)methanone
CID 112748524
1-(2-chlorofuran-3-carbonyl)-N-methylpiperidine-2-carboxamide
CID 106686290
[2-(chloromethyl)azepan-1-yl]-(2-methylfuran-3-yl)methanone
CID 116639120
(2,4-difluorophenyl)-[2-(2-hydroxypropyl)piperidin-1-yl]methanone
CID 79549414
[2-(2-hydroxypropyl)azepan-1-yl]-(5-methylfuran-2-yl)methanone
CID 79560605
(2R)-1-(2-chlorofuran-3-carbonyl)piperidine-2-carboxylic acid
CID 106683530
(4-fluoro-2-hydroxyphenyl)-[2-(2-hydroxypropyl)piperidin-1-yl]methanone
CID 107015756

Frequently Asked Questions

What is the IUPAC name of (2-chlorofuran-3-yl)-[2-(2-hydroxypropyl)azepan-1-yl]methanone?
The IUPAC name of (2-chlorofuran-3-yl)-[2-(2-hydroxypropyl)azepan-1-yl]methanone (CID 112748131) is (2-chlorofuran-3-yl)-[2-(2-hydroxypropyl)azepan-1-yl]methanone.
What is the SMILES notation for (2-chlorofuran-3-yl)-[2-(2-hydroxypropyl)azepan-1-yl]methanone?
The canonical SMILES for (2-chlorofuran-3-yl)-[2-(2-hydroxypropyl)azepan-1-yl]methanone is CC(O)CC1CCCCCN1C(=O)c1ccoc1Cl.
What is the InChIKey of (2-chlorofuran-3-yl)-[2-(2-hydroxypropyl)azepan-1-yl]methanone?
The InChIKey is IFKQQYRYAUZBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO3/c1-10(17)9-11-5-3-2-4-7-16(11)14(18)12-6-8-19-13(12)15/h6,8,10-11,17H,2-5,7,9H2,1H3.
What are the key properties of (2-chlorofuran-3-yl)-[2-(2-hydroxypropyl)azepan-1-yl]methanone?
(2-chlorofuran-3-yl)-[2-(2-hydroxypropyl)azepan-1-yl]methanone has a molecular weight of 285.77 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorofuran-3-yl)-[2-(2-hydroxypropyl)azepan-1-yl]methanone is sourced from PubChem (CID 112748131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).