2-(azepan-1-ylmethyl)-1-(6,7-dihydrocyclopenta[c]pyran-5-yl)butan-1-one

C19H27NO2 — CID 70496436

IUPAC2-(azepan-1-ylmethyl)-1-(6,7-dihydrocyclopenta[c]pyran-5-yl)butan-1-one
SMILESCCC(CN1CCCCCC1)C(=O)C1=C2C=COC=C2CC1
InChIInChI=1S/C19H27NO2/c1-2-15(13-20-10-5-3-4-6-11-20)19(21)18-8-7-16-14-22-12-9-17(16)18/h9,12,14-15H,2-8,10-11,13H2,1H3
InChIKeyQLIDNZHPZPFMDL-UHFFFAOYSA-N
MW301.43 g/mol
LogP3.98
Rot. Bonds5

About 2-(azepan-1-ylmethyl)-1-(6,7-dihydrocyclopenta[c]pyran-5-yl)butan-1-one

2-(azepan-1-ylmethyl)-1-(6,7-dihydrocyclopenta[c]pyran-5-yl)butan-1-one (PubChem CID 70496436) has the molecular formula C19H27NO2 and a molecular weight of 301.43 g/mol. Its IUPAC name is 2-(azepan-1-ylmethyl)-1-(6,7-dihydrocyclopenta[c]pyran-5-yl)butan-1-one.

Molecular Properties

Compound Name2-(azepan-1-ylmethyl)-1-(6,7-dihydrocyclopenta[c]pyran-5-yl)butan-1-one
PubChem CID70496436
Molecular FormulaC19H27NO2
Molecular Weight301.43 g/mol
Exact Mass301.20
IUPAC Name2-(azepan-1-ylmethyl)-1-(6,7-dihydrocyclopenta[c]pyran-5-yl)butan-1-one
SMILESCCC(CN1CCCCCC1)C(=O)C1=C2C=COC=C2CC1
InChIInChI=1S/C19H27NO2/c1-2-15(13-20-10-5-3-4-6-11-20)19(21)18-8-7-16-14-22-12-9-17(16)18/h9,12,14-15H,2-8,10-11,13H2,1H3
InChIKeyQLIDNZHPZPFMDL-UHFFFAOYSA-N
XLogP3.98
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-ylmethyl)-1-(6,7-dihydrocyclopenta[c]pyran-5-yl)butan-1-one?
The IUPAC name of 2-(azepan-1-ylmethyl)-1-(6,7-dihydrocyclopenta[c]pyran-5-yl)butan-1-one (CID 70496436) is 2-(azepan-1-ylmethyl)-1-(6,7-dihydrocyclopenta[c]pyran-5-yl)butan-1-one.
What is the SMILES notation for 2-(azepan-1-ylmethyl)-1-(6,7-dihydrocyclopenta[c]pyran-5-yl)butan-1-one?
The canonical SMILES for 2-(azepan-1-ylmethyl)-1-(6,7-dihydrocyclopenta[c]pyran-5-yl)butan-1-one is CCC(CN1CCCCCC1)C(=O)C1=C2C=COC=C2CC1.
What is the InChIKey of 2-(azepan-1-ylmethyl)-1-(6,7-dihydrocyclopenta[c]pyran-5-yl)butan-1-one?
The InChIKey is QLIDNZHPZPFMDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO2/c1-2-15(13-20-10-5-3-4-6-11-20)19(21)18-8-7-16-14-22-12-9-17(16)18/h9,12,14-15H,2-8,10-11,13H2,1H3.
What are the key properties of 2-(azepan-1-ylmethyl)-1-(6,7-dihydrocyclopenta[c]pyran-5-yl)butan-1-one?
2-(azepan-1-ylmethyl)-1-(6,7-dihydrocyclopenta[c]pyran-5-yl)butan-1-one has a molecular weight of 301.43 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-ylmethyl)-1-(6,7-dihydrocyclopenta[c]pyran-5-yl)butan-1-one is sourced from PubChem (CID 70496436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).