(5-chlorofuran-2-yl)-[2-[2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]methanone

C17H20ClNO4 — CID 75387563

IUPAC(5-chlorofuran-2-yl)-[2-[2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]methanone
SMILESO=C(c1ccc(Cl)o1)N1CCCCCC1CC(O)c1ccco1
InChIInChI=1S/C17H20ClNO4/c18-16-8-7-15(23-16)17(21)19-9-3-1-2-5-12(19)11-13(20)14-6-4-10-22-14/h4,6-8,10,12-13,20H,1-3,5,9,11H2
InChIKeyPGQSRWLOXXITKX-UHFFFAOYSA-N
MW337.80 g/mol
LogP4.03
Rot. Bonds4

About (5-chlorofuran-2-yl)-[2-[2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]methanone

(5-chlorofuran-2-yl)-[2-[2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]methanone (PubChem CID 75387563) has the molecular formula C17H20ClNO4 and a molecular weight of 337.80 g/mol. Its IUPAC name is (5-chlorofuran-2-yl)-[2-[2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]methanone.

Molecular Properties

Compound Name(5-chlorofuran-2-yl)-[2-[2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]methanone
PubChem CID75387563
Molecular FormulaC17H20ClNO4
Molecular Weight337.80 g/mol
Exact Mass337.11
IUPAC Name(5-chlorofuran-2-yl)-[2-[2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]methanone
SMILESO=C(c1ccc(Cl)o1)N1CCCCCC1CC(O)c1ccco1
InChIInChI=1S/C17H20ClNO4/c18-16-8-7-15(23-16)17(21)19-9-3-1-2-5-12(19)11-13(20)14-6-4-10-22-14/h4,6-8,10,12-13,20H,1-3,5,9,11H2
InChIKeyPGQSRWLOXXITKX-UHFFFAOYSA-N
XLogP4.03
TPSA66.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.80
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5-chlorofuran-2-yl)-[(2R)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]methanone
CID 97240265
(5-chlorofuran-2-yl)-[2-(chloromethyl)piperidin-1-yl]methanone
CID 106689862
(5-chloropyrimidin-4-yl)-[(2S)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]methanone
CID 97326179
[2-[2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone
CID 75387551
[(2S)-2-[(2R)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone
CID 97240205
(3,5-dimethyl-1H-pyrrol-2-yl)-[(2R)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]methanone
CID 97240194
[(2R)-2-[(2R)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]-(2-propan-2-ylpyrazol-3-yl)methanone
CID 97240212
[(2S)-2-[(2R)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 125131336
1-[2-[(2R)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]-2-oxoethyl]pyridin-2-one
CID 97240246
(5R)-5-[(2S)-2-[(2R)-2-(furan-2-yl)-2-hydroxyethyl]azepane-1-carbonyl]pyrrolidin-2-one
CID 97240250
(5R)-5-[(2S)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]azepane-1-carbonyl]pyrrolidin-2-one
CID 97240251
(5R)-5-[(2R)-2-[(2R)-2-(furan-2-yl)-2-hydroxyethyl]azepane-1-carbonyl]pyrrolidin-2-one
CID 97240252

Frequently Asked Questions

What is the IUPAC name of (5-chlorofuran-2-yl)-[2-[2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]methanone?
The IUPAC name of (5-chlorofuran-2-yl)-[2-[2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]methanone (CID 75387563) is (5-chlorofuran-2-yl)-[2-[2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]methanone.
What is the SMILES notation for (5-chlorofuran-2-yl)-[2-[2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]methanone?
The canonical SMILES for (5-chlorofuran-2-yl)-[2-[2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]methanone is O=C(c1ccc(Cl)o1)N1CCCCCC1CC(O)c1ccco1.
What is the InChIKey of (5-chlorofuran-2-yl)-[2-[2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]methanone?
The InChIKey is PGQSRWLOXXITKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO4/c18-16-8-7-15(23-16)17(21)19-9-3-1-2-5-12(19)11-13(20)14-6-4-10-22-14/h4,6-8,10,12-13,20H,1-3,5,9,11H2.
What are the key properties of (5-chlorofuran-2-yl)-[2-[2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]methanone?
(5-chlorofuran-2-yl)-[2-[2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]methanone has a molecular weight of 337.80 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chlorofuran-2-yl)-[2-[2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]methanone is sourced from PubChem (CID 75387563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).