[(2R)-1,4-dioxan-2-yl]-[(2R)-2-(3-methylphenyl)azepan-1-yl]methanone

C18H25NO3 — CID 95629661

IUPAC[(2R)-1,4-dioxan-2-yl]-[(2R)-2-(3-methylphenyl)azepan-1-yl]methanone
SMILESCc1cccc([C@H]2CCCCCN2C(=O)[C@H]2COCCO2)c1
InChIInChI=1S/C18H25NO3/c1-14-6-5-7-15(12-14)16-8-3-2-4-9-19(16)18(20)17-13-21-10-11-22-17/h5-7,12,16-17H,2-4,8-11,13H2,1H3/t16-,17-/m1/s1
InChIKeyFIJAAWXZGPPDLE-IAGOWNOFSA-N
MW303.40 g/mol
LogP2.85
Rot. Bonds2

About [(2R)-1,4-dioxan-2-yl]-[(2R)-2-(3-methylphenyl)azepan-1-yl]methanone

[(2R)-1,4-dioxan-2-yl]-[(2R)-2-(3-methylphenyl)azepan-1-yl]methanone (PubChem CID 95629661) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is [(2R)-1,4-dioxan-2-yl]-[(2R)-2-(3-methylphenyl)azepan-1-yl]methanone.

Molecular Properties

Compound Name[(2R)-1,4-dioxan-2-yl]-[(2R)-2-(3-methylphenyl)azepan-1-yl]methanone
PubChem CID95629661
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name[(2R)-1,4-dioxan-2-yl]-[(2R)-2-(3-methylphenyl)azepan-1-yl]methanone
SMILESCc1cccc([C@H]2CCCCCN2C(=O)[C@H]2COCCO2)c1
InChIInChI=1S/C18H25NO3/c1-14-6-5-7-15(12-14)16-8-3-2-4-9-19(16)18(20)17-13-21-10-11-22-17/h5-7,12,16-17H,2-4,8-11,13H2,1H3/t16-,17-/m1/s1
InChIKeyFIJAAWXZGPPDLE-IAGOWNOFSA-N
XLogP2.85
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(3-methylphenyl)azepan-1-yl]-morpholin-2-ylmethanone
CID 119792785
[2-(3-methylphenyl)azepan-1-yl]-morpholin-2-ylmethanone;hydrochloride
CID 119792784
4-amino-1-[2-(3-methylphenyl)azepan-1-yl]butan-1-one
CID 119328740
2-(3-methylphenyl)-N-propan-2-ylazepane-1-carboxamide
CID 53013135
(2R)-N-[3-[(2R)-2-(3-methylphenyl)azepane-1-carbonyl]phenyl]oxolane-2-carboxamide
CID 99808923
[2-(3-methylphenyl)azepan-1-yl]-piperidin-3-ylmethanone;hydrochloride
CID 119328737
N-(2-chlorophenyl)-2-(3-methylphenyl)azepane-1-carboxamide
CID 53013090
2-chloro-1-[2-(3-methylphenyl)pyrrolidin-1-yl]ethanone
CID 166174148
(2R)-N-(3-methylbutyl)-2-(3-methylphenyl)azepane-1-carboxamide
CID 93076879
(2S)-N-(3-fluorophenyl)-2-(3-methylphenyl)azepane-1-carboxamide
CID 93076892
1-[3-[(2R)-2-(3-methylphenyl)azepan-1-yl]-3-oxopropyl]pyrrolidine-2,5-dione
CID 95629657
N-methyl-5-[(2R)-2-(3-methylphenyl)azepan-1-yl]-5-oxopentanamide
CID 99698305

Frequently Asked Questions

What is the IUPAC name of [(2R)-1,4-dioxan-2-yl]-[(2R)-2-(3-methylphenyl)azepan-1-yl]methanone?
The IUPAC name of [(2R)-1,4-dioxan-2-yl]-[(2R)-2-(3-methylphenyl)azepan-1-yl]methanone (CID 95629661) is [(2R)-1,4-dioxan-2-yl]-[(2R)-2-(3-methylphenyl)azepan-1-yl]methanone.
What is the SMILES notation for [(2R)-1,4-dioxan-2-yl]-[(2R)-2-(3-methylphenyl)azepan-1-yl]methanone?
The canonical SMILES for [(2R)-1,4-dioxan-2-yl]-[(2R)-2-(3-methylphenyl)azepan-1-yl]methanone is Cc1cccc([C@H]2CCCCCN2C(=O)[C@H]2COCCO2)c1.
What is the InChIKey of [(2R)-1,4-dioxan-2-yl]-[(2R)-2-(3-methylphenyl)azepan-1-yl]methanone?
The InChIKey is FIJAAWXZGPPDLE-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H25NO3/c1-14-6-5-7-15(12-14)16-8-3-2-4-9-19(16)18(20)17-13-21-10-11-22-17/h5-7,12,16-17H,2-4,8-11,13H2,1H3/t16-,17-/m1/s1.
What are the key properties of [(2R)-1,4-dioxan-2-yl]-[(2R)-2-(3-methylphenyl)azepan-1-yl]methanone?
[(2R)-1,4-dioxan-2-yl]-[(2R)-2-(3-methylphenyl)azepan-1-yl]methanone has a molecular weight of 303.40 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1,4-dioxan-2-yl]-[(2R)-2-(3-methylphenyl)azepan-1-yl]methanone is sourced from PubChem (CID 95629661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).