8-(1,4-oxazepan-6-ylmethoxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one;hydrochloride

C18H22ClNO4 — CID 172896500

IUPAC8-(1,4-oxazepan-6-ylmethoxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one;hydrochloride
SMILESCl.O=c1oc2ccc(OCC3CNCCOC3)cc2c2c1CCC2
InChIInChI=1S/C18H21NO4.ClH/c20-18-15-3-1-2-14(15)16-8-13(4-5-17(16)23-18)22-11-12-9-19-6-7-21-10-12;/h4-5,8,12,19H,1-3,6-7,9-11H2;1H
InChIKeyFWEOEMUCGZHGNC-UHFFFAOYSA-N
MW351.83 g/mol
LogP2.32
Rot. Bonds3

About 8-(1,4-oxazepan-6-ylmethoxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one;hydrochloride

8-(1,4-oxazepan-6-ylmethoxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one;hydrochloride (PubChem CID 172896500) has the molecular formula C18H22ClNO4 and a molecular weight of 351.83 g/mol. Its IUPAC name is 8-(1,4-oxazepan-6-ylmethoxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one;hydrochloride.

Molecular Properties

Compound Name8-(1,4-oxazepan-6-ylmethoxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one;hydrochloride
PubChem CID172896500
Molecular FormulaC18H22ClNO4
Molecular Weight351.83 g/mol
Exact Mass351.12
IUPAC Name8-(1,4-oxazepan-6-ylmethoxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one;hydrochloride
SMILESCl.O=c1oc2ccc(OCC3CNCCOC3)cc2c2c1CCC2
InChIInChI=1S/C18H21NO4.ClH/c20-18-15-3-1-2-14(15)16-8-13(4-5-17(16)23-18)22-11-12-9-19-6-7-21-10-12;/h4-5,8,12,19H,1-3,6-7,9-11H2;1H
InChIKeyFWEOEMUCGZHGNC-UHFFFAOYSA-N
XLogP2.32
TPSA60.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.83
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(1,4-oxazepan-6-ylmethoxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one;hydrochloride?
The IUPAC name of 8-(1,4-oxazepan-6-ylmethoxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one;hydrochloride (CID 172896500) is 8-(1,4-oxazepan-6-ylmethoxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one;hydrochloride.
What is the SMILES notation for 8-(1,4-oxazepan-6-ylmethoxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one;hydrochloride?
The canonical SMILES for 8-(1,4-oxazepan-6-ylmethoxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one;hydrochloride is Cl.O=c1oc2ccc(OCC3CNCCOC3)cc2c2c1CCC2.
What is the InChIKey of 8-(1,4-oxazepan-6-ylmethoxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one;hydrochloride?
The InChIKey is FWEOEMUCGZHGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4.ClH/c20-18-15-3-1-2-14(15)16-8-13(4-5-17(16)23-18)22-11-12-9-19-6-7-21-10-12;/h4-5,8,12,19H,1-3,6-7,9-11H2;1H.
What are the key properties of 8-(1,4-oxazepan-6-ylmethoxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one;hydrochloride?
8-(1,4-oxazepan-6-ylmethoxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one;hydrochloride has a molecular weight of 351.83 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1,4-oxazepan-6-ylmethoxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one;hydrochloride is sourced from PubChem (CID 172896500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).