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

C19H28ClNO2 — CID 70496435

IUPAC2-(azepan-1-ylmethyl)-1-(6,7-dihydrocyclopenta[c]pyran-5-yl)butan-1-one;hydrochloride
SMILESCCC(CN1CCCCCC1)C(=O)C1=C2C=COC=C2CC1.Cl
InChIInChI=1S/C19H27NO2.ClH/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;1H
InChIKeyYHYAZZLGGSBQAU-UHFFFAOYSA-N
MW337.89 g/mol
LogP4.40
Rot. Bonds5

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

2-(azepan-1-ylmethyl)-1-(6,7-dihydrocyclopenta[c]pyran-5-yl)butan-1-one;hydrochloride (PubChem CID 70496435) has the molecular formula C19H28ClNO2 and a molecular weight of 337.89 g/mol. Its IUPAC name is 2-(azepan-1-ylmethyl)-1-(6,7-dihydrocyclopenta[c]pyran-5-yl)butan-1-one;hydrochloride.

Molecular Properties

Compound Name2-(azepan-1-ylmethyl)-1-(6,7-dihydrocyclopenta[c]pyran-5-yl)butan-1-one;hydrochloride
PubChem CID70496435
Molecular FormulaC19H28ClNO2
Molecular Weight337.89 g/mol
Exact Mass337.18
IUPAC Name2-(azepan-1-ylmethyl)-1-(6,7-dihydrocyclopenta[c]pyran-5-yl)butan-1-one;hydrochloride
SMILESCCC(CN1CCCCCC1)C(=O)C1=C2C=COC=C2CC1.Cl
InChIInChI=1S/C19H27NO2.ClH/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;1H
InChIKeyYHYAZZLGGSBQAU-UHFFFAOYSA-N
XLogP4.40
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.89
LogP ≤ 54.40
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;hydrochloride?
The IUPAC name of 2-(azepan-1-ylmethyl)-1-(6,7-dihydrocyclopenta[c]pyran-5-yl)butan-1-one;hydrochloride (CID 70496435) is 2-(azepan-1-ylmethyl)-1-(6,7-dihydrocyclopenta[c]pyran-5-yl)butan-1-one;hydrochloride.
What is the SMILES notation for 2-(azepan-1-ylmethyl)-1-(6,7-dihydrocyclopenta[c]pyran-5-yl)butan-1-one;hydrochloride?
The canonical SMILES for 2-(azepan-1-ylmethyl)-1-(6,7-dihydrocyclopenta[c]pyran-5-yl)butan-1-one;hydrochloride is CCC(CN1CCCCCC1)C(=O)C1=C2C=COC=C2CC1.Cl.
What is the InChIKey of 2-(azepan-1-ylmethyl)-1-(6,7-dihydrocyclopenta[c]pyran-5-yl)butan-1-one;hydrochloride?
The InChIKey is YHYAZZLGGSBQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO2.ClH/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;1H.
What are the key properties of 2-(azepan-1-ylmethyl)-1-(6,7-dihydrocyclopenta[c]pyran-5-yl)butan-1-one;hydrochloride?
2-(azepan-1-ylmethyl)-1-(6,7-dihydrocyclopenta[c]pyran-5-yl)butan-1-one;hydrochloride has a molecular weight of 337.89 g/mol, XLogP of 4.40, 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;hydrochloride is sourced from PubChem (CID 70496435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).