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

C18H26ClNO2 — CID 70496470

IUPAC3-(azepan-1-yl)-1-(6,7-dihydrocyclopenta[c]pyran-5-yl)-2-methylpropan-1-one;hydrochloride
SMILESCC(CN1CCCCCC1)C(=O)C1=C2C=COC=C2CC1.Cl
InChIInChI=1S/C18H25NO2.ClH/c1-14(12-19-9-4-2-3-5-10-19)18(20)17-7-6-15-13-21-11-8-16(15)17;/h8,11,13-14H,2-7,9-10,12H2,1H3;1H
InChIKeyUVDWAXFRMPUZHX-UHFFFAOYSA-N
MW323.86 g/mol
LogP4.01
Rot. Bonds4

About 3-(azepan-1-yl)-1-(6,7-dihydrocyclopenta[c]pyran-5-yl)-2-methylpropan-1-one;hydrochloride

3-(azepan-1-yl)-1-(6,7-dihydrocyclopenta[c]pyran-5-yl)-2-methylpropan-1-one;hydrochloride (PubChem CID 70496470) has the molecular formula C18H26ClNO2 and a molecular weight of 323.86 g/mol. Its IUPAC name is 3-(azepan-1-yl)-1-(6,7-dihydrocyclopenta[c]pyran-5-yl)-2-methylpropan-1-one;hydrochloride.

Molecular Properties

Compound Name3-(azepan-1-yl)-1-(6,7-dihydrocyclopenta[c]pyran-5-yl)-2-methylpropan-1-one;hydrochloride
PubChem CID70496470
Molecular FormulaC18H26ClNO2
Molecular Weight323.86 g/mol
Exact Mass323.17
IUPAC Name3-(azepan-1-yl)-1-(6,7-dihydrocyclopenta[c]pyran-5-yl)-2-methylpropan-1-one;hydrochloride
SMILESCC(CN1CCCCCC1)C(=O)C1=C2C=COC=C2CC1.Cl
InChIInChI=1S/C18H25NO2.ClH/c1-14(12-19-9-4-2-3-5-10-19)18(20)17-7-6-15-13-21-11-8-16(15)17;/h8,11,13-14H,2-7,9-10,12H2,1H3;1H
InChIKeyUVDWAXFRMPUZHX-UHFFFAOYSA-N
XLogP4.01
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.86
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-1-(6,7-dihydrocyclopenta[c]pyran-5-yl)-2-methylpropan-1-one;hydrochloride?
The IUPAC name of 3-(azepan-1-yl)-1-(6,7-dihydrocyclopenta[c]pyran-5-yl)-2-methylpropan-1-one;hydrochloride (CID 70496470) is 3-(azepan-1-yl)-1-(6,7-dihydrocyclopenta[c]pyran-5-yl)-2-methylpropan-1-one;hydrochloride.
What is the SMILES notation for 3-(azepan-1-yl)-1-(6,7-dihydrocyclopenta[c]pyran-5-yl)-2-methylpropan-1-one;hydrochloride?
The canonical SMILES for 3-(azepan-1-yl)-1-(6,7-dihydrocyclopenta[c]pyran-5-yl)-2-methylpropan-1-one;hydrochloride is CC(CN1CCCCCC1)C(=O)C1=C2C=COC=C2CC1.Cl.
What is the InChIKey of 3-(azepan-1-yl)-1-(6,7-dihydrocyclopenta[c]pyran-5-yl)-2-methylpropan-1-one;hydrochloride?
The InChIKey is UVDWAXFRMPUZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2.ClH/c1-14(12-19-9-4-2-3-5-10-19)18(20)17-7-6-15-13-21-11-8-16(15)17;/h8,11,13-14H,2-7,9-10,12H2,1H3;1H.
What are the key properties of 3-(azepan-1-yl)-1-(6,7-dihydrocyclopenta[c]pyran-5-yl)-2-methylpropan-1-one;hydrochloride?
3-(azepan-1-yl)-1-(6,7-dihydrocyclopenta[c]pyran-5-yl)-2-methylpropan-1-one;hydrochloride has a molecular weight of 323.86 g/mol, XLogP of 4.01, 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-(6,7-dihydrocyclopenta[c]pyran-5-yl)-2-methylpropan-1-one;hydrochloride is sourced from PubChem (CID 70496470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).