2,3-dihydro-1,4-dioxin-5-yl-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methanone

C18H23NO4 — CID 31796724

IUPAC2,3-dihydro-1,4-dioxin-5-yl-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methanone
SMILESCOc1ccc([C@@H]2CCCCCN2C(=O)C2=COCCO2)cc1
InChIInChI=1S/C18H23NO4/c1-21-15-8-6-14(7-9-15)16-5-3-2-4-10-19(16)18(20)17-13-22-11-12-23-17/h6-9,13,16H,2-5,10-12H2,1H3/t16-/m0/s1
InChIKeyHJLPQXLDDRDOIV-INIZCTEOSA-N
MW317.39 g/mol
LogP3.03
Rot. Bonds3

About 2,3-dihydro-1,4-dioxin-5-yl-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methanone

2,3-dihydro-1,4-dioxin-5-yl-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methanone (PubChem CID 31796724) has the molecular formula C18H23NO4 and a molecular weight of 317.39 g/mol. Its IUPAC name is 2,3-dihydro-1,4-dioxin-5-yl-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methanone.

Molecular Properties

Compound Name2,3-dihydro-1,4-dioxin-5-yl-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methanone
PubChem CID31796724
Molecular FormulaC18H23NO4
Molecular Weight317.39 g/mol
Exact Mass317.16
IUPAC Name2,3-dihydro-1,4-dioxin-5-yl-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methanone
SMILESCOc1ccc([C@@H]2CCCCCN2C(=O)C2=COCCO2)cc1
InChIInChI=1S/C18H23NO4/c1-21-15-8-6-14(7-9-15)16-5-3-2-4-10-19(16)18(20)17-13-22-11-12-23-17/h6-9,13,16H,2-5,10-12H2,1H3/t16-/m0/s1
InChIKeyHJLPQXLDDRDOIV-INIZCTEOSA-N
XLogP3.03
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2,3-dihydro-1,4-dioxin-5-yl-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methanone with MolForge

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Related Compounds

furan-3-yl-[2-(4-methoxyphenyl)azepan-1-yl]methanone
CID 51267049
2-(4-methoxyphenyl)piperidine-1-carboxamide
CID 69349219
(2,4-dimethoxyphenyl)-[2-(4-methoxyphenyl)azepan-1-yl]methanone
CID 55440342
(3,6-dichloro-2-pyridinyl)-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methanone
CID 31797521
cyclobutyl-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 42919736
[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-(thiadiazol-4-yl)methanone
CID 94645487
7-[(2R)-2-(4-methoxyphenyl)azepane-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 31797291
3-cyclopentyl-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one
CID 95575791
N-[4-[(2S)-2-(4-methoxyphenyl)azepane-1-carbonyl]phenyl]cyclopropanecarboxamide
CID 31797117
1-[4-[2-(4-methoxyphenyl)azepane-1-carbonyl]phenyl]pyrrolidine-2,5-dione
CID 46637926
4-[(2R)-2-(4-methoxyphenyl)azepane-1-carbonyl]-N-propan-2-ylbenzenesulfonamide
CID 26996046
[2-(4-methoxyphenyl)azepan-1-yl]-(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methanone
CID 47026608

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-dioxin-5-yl-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methanone?
The IUPAC name of 2,3-dihydro-1,4-dioxin-5-yl-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methanone (CID 31796724) is 2,3-dihydro-1,4-dioxin-5-yl-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methanone.
What is the SMILES notation for 2,3-dihydro-1,4-dioxin-5-yl-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methanone?
The canonical SMILES for 2,3-dihydro-1,4-dioxin-5-yl-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methanone is COc1ccc([C@@H]2CCCCCN2C(=O)C2=COCCO2)cc1.
What is the InChIKey of 2,3-dihydro-1,4-dioxin-5-yl-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methanone?
The InChIKey is HJLPQXLDDRDOIV-INIZCTEOSA-N. The full InChI is InChI=1S/C18H23NO4/c1-21-15-8-6-14(7-9-15)16-5-3-2-4-10-19(16)18(20)17-13-22-11-12-23-17/h6-9,13,16H,2-5,10-12H2,1H3/t16-/m0/s1.
What are the key properties of 2,3-dihydro-1,4-dioxin-5-yl-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methanone?
2,3-dihydro-1,4-dioxin-5-yl-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methanone has a molecular weight of 317.39 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-dioxin-5-yl-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methanone is sourced from PubChem (CID 31796724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).