[(2S)-2-[(2R)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone

C18H24N2O3 — CID 97240205

IUPAC[(2S)-2-[(2R)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone
SMILESCc1[nH]ccc1C(=O)N1CCCCC[C@H]1C[C@@H](O)c1ccco1
InChIInChI=1S/C18H24N2O3/c1-13-15(8-9-19-13)18(22)20-10-4-2-3-6-14(20)12-16(21)17-7-5-11-23-17/h5,7-9,11,14,16,19,21H,2-4,6,10,12H2,1H3/t14-,16+/m0/s1
InChIKeyWMGWEIILEGEWIQ-GOEBONIOSA-N
MW316.40 g/mol
LogP3.42
Rot. Bonds4

About [(2S)-2-[(2R)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone

[(2S)-2-[(2R)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone (PubChem CID 97240205) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is [(2S)-2-[(2R)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone.

Molecular Properties

Compound Name[(2S)-2-[(2R)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone
PubChem CID97240205
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name[(2S)-2-[(2R)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone
SMILESCc1[nH]ccc1C(=O)N1CCCCC[C@H]1C[C@@H](O)c1ccco1
InChIInChI=1S/C18H24N2O3/c1-13-15(8-9-19-13)18(22)20-10-4-2-3-6-14(20)12-16(21)17-7-5-11-23-17/h5,7-9,11,14,16,19,21H,2-4,6,10,12H2,1H3/t14-,16+/m0/s1
InChIKeyWMGWEIILEGEWIQ-GOEBONIOSA-N
XLogP3.42
TPSA69.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone
CID 75387551
(3,5-dimethyl-1H-pyrrol-2-yl)-[(2R)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]methanone
CID 97240194
[(2S)-2-[(2R)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 125131336
[2-(aminomethyl)piperidin-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone
CID 119469360
(5-chlorofuran-2-yl)-[(2R)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]methanone
CID 97240265
(5-chlorofuran-2-yl)-[2-[2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]methanone
CID 75387563
[(2R)-2-[(2R)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]-(2-propan-2-ylpyrazol-3-yl)methanone
CID 97240212
(5-ethyl-1H-pyrazol-3-yl)-[(2S)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]methanone
CID 97240223
(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
(5-chloropyrimidin-4-yl)-[(2S)-2-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]methanone
CID 97326179

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(2R)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone?
The IUPAC name of [(2S)-2-[(2R)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone (CID 97240205) is [(2S)-2-[(2R)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone.
What is the SMILES notation for [(2S)-2-[(2R)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone?
The canonical SMILES for [(2S)-2-[(2R)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone is Cc1[nH]ccc1C(=O)N1CCCCC[C@H]1C[C@@H](O)c1ccco1.
What is the InChIKey of [(2S)-2-[(2R)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone?
The InChIKey is WMGWEIILEGEWIQ-GOEBONIOSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-13-15(8-9-19-13)18(22)20-10-4-2-3-6-14(20)12-16(21)17-7-5-11-23-17/h5,7-9,11,14,16,19,21H,2-4,6,10,12H2,1H3/t14-,16+/m0/s1.
What are the key properties of [(2S)-2-[(2R)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone?
[(2S)-2-[(2R)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone has a molecular weight of 316.40 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(2R)-2-(furan-2-yl)-2-hydroxyethyl]azepan-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone is sourced from PubChem (CID 97240205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).