3-(azepan-1-yl)-1-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]propan-1-one

C18H25NO2 — CID 40544064

IUPAC3-(azepan-1-yl)-1-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]propan-1-one
SMILESC[C@H]1Cc2cc(C(=O)CCN3CCCCCC3)ccc2O1
InChIInChI=1S/C18H25NO2/c1-14-12-16-13-15(6-7-18(16)21-14)17(20)8-11-19-9-4-2-3-5-10-19/h6-7,13-14H,2-5,8-12H2,1H3/t14-/m0/s1
InChIKeyBWMLSSGLIVWADJ-AWEZNQCLSA-N
MW287.40 g/mol
LogP3.46
Rot. Bonds4

About 3-(azepan-1-yl)-1-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]propan-1-one

3-(azepan-1-yl)-1-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]propan-1-one (PubChem CID 40544064) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is 3-(azepan-1-yl)-1-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]propan-1-one.

Molecular Properties

Compound Name3-(azepan-1-yl)-1-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]propan-1-one
PubChem CID40544064
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name3-(azepan-1-yl)-1-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]propan-1-one
SMILESC[C@H]1Cc2cc(C(=O)CCN3CCCCCC3)ccc2O1
InChIInChI=1S/C18H25NO2/c1-14-12-16-13-15(6-7-18(16)21-14)17(20)8-11-19-9-4-2-3-5-10-19/h6-7,13-14H,2-5,8-12H2,1H3/t14-/m0/s1
InChIKeyBWMLSSGLIVWADJ-AWEZNQCLSA-N
XLogP3.46
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-(azepan-1-yl)-1-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]propan-1-one with MolForge

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Related Compounds

4-chloro-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)butan-1-one
CID 86161762
dimethyl-[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-3-oxopropyl]azanium chloride
CID 18529669
1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-2-phenylethanone
CID 3468963
N-methyl-N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-2-piperidin-1-ylethanamine
CID 43818752
1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-2-(4-methylphenyl)ethanone
CID 43297030
(1-methylcyclohexyl)-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanone
CID 106826587
cyclobutyl-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanone
CID 43297096
3-(azepan-1-yl)-1-[4-[3-(azepan-1-yl)propanoyl]phenyl]propan-1-one;dihydrochloride
CID 52997576
1-(3H-inden-5-yl)-3-piperidin-1-ylpropan-1-one
CID 58514231
(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-carboxylate
CID 7106477
(2S)-N,2-dimethyl-N-(4-morpholin-4-ylbutyl)-2,3-dihydro-1-benzofuran-5-carboxamide
CID 126443915
1-(3,4-difluorophenyl)-3-piperidin-1-ylpropan-1-one
CID 58514245

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-1-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]propan-1-one?
The IUPAC name of 3-(azepan-1-yl)-1-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]propan-1-one (CID 40544064) is 3-(azepan-1-yl)-1-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]propan-1-one.
What is the SMILES notation for 3-(azepan-1-yl)-1-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]propan-1-one?
The canonical SMILES for 3-(azepan-1-yl)-1-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]propan-1-one is C[C@H]1Cc2cc(C(=O)CCN3CCCCCC3)ccc2O1.
What is the InChIKey of 3-(azepan-1-yl)-1-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]propan-1-one?
The InChIKey is BWMLSSGLIVWADJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H25NO2/c1-14-12-16-13-15(6-7-18(16)21-14)17(20)8-11-19-9-4-2-3-5-10-19/h6-7,13-14H,2-5,8-12H2,1H3/t14-/m0/s1.
What are the key properties of 3-(azepan-1-yl)-1-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]propan-1-one?
3-(azepan-1-yl)-1-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]propan-1-one has a molecular weight of 287.40 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-yl)-1-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]propan-1-one is sourced from PubChem (CID 40544064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).