7-methyl-5-(1,4-oxazepan-6-ylmethoxy)-4-propylchromen-2-one;hydrochloride

C19H26ClNO4 — CID 172897075

IUPAC7-methyl-5-(1,4-oxazepan-6-ylmethoxy)-4-propylchromen-2-one;hydrochloride
SMILESCCCc1cc(=O)oc2cc(C)cc(OCC3CNCCOC3)c12.Cl
InChIInChI=1S/C19H25NO4.ClH/c1-3-4-15-9-18(21)24-17-8-13(2)7-16(19(15)17)23-12-14-10-20-5-6-22-11-14;/h7-9,14,20H,3-6,10-12H2,1-2H3;1H
InChIKeyQDPPFNSSGOKXMH-UHFFFAOYSA-N
MW367.87 g/mol
LogP3.09
Rot. Bonds5

About 7-methyl-5-(1,4-oxazepan-6-ylmethoxy)-4-propylchromen-2-one;hydrochloride

7-methyl-5-(1,4-oxazepan-6-ylmethoxy)-4-propylchromen-2-one;hydrochloride (PubChem CID 172897075) has the molecular formula C19H26ClNO4 and a molecular weight of 367.87 g/mol. Its IUPAC name is 7-methyl-5-(1,4-oxazepan-6-ylmethoxy)-4-propylchromen-2-one;hydrochloride.

Molecular Properties

Compound Name7-methyl-5-(1,4-oxazepan-6-ylmethoxy)-4-propylchromen-2-one;hydrochloride
PubChem CID172897075
Molecular FormulaC19H26ClNO4
Molecular Weight367.87 g/mol
Exact Mass367.16
IUPAC Name7-methyl-5-(1,4-oxazepan-6-ylmethoxy)-4-propylchromen-2-one;hydrochloride
SMILESCCCc1cc(=O)oc2cc(C)cc(OCC3CNCCOC3)c12.Cl
InChIInChI=1S/C19H25NO4.ClH/c1-3-4-15-9-18(21)24-17-8-13(2)7-16(19(15)17)23-12-14-10-20-5-6-22-11-14;/h7-9,14,20H,3-6,10-12H2,1-2H3;1H
InChIKeyQDPPFNSSGOKXMH-UHFFFAOYSA-N
XLogP3.09
TPSA60.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.87
LogP ≤ 53.09
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 7-methyl-5-(1,4-oxazepan-6-ylmethoxy)-4-propylchromen-2-one;hydrochloride?
The IUPAC name of 7-methyl-5-(1,4-oxazepan-6-ylmethoxy)-4-propylchromen-2-one;hydrochloride (CID 172897075) is 7-methyl-5-(1,4-oxazepan-6-ylmethoxy)-4-propylchromen-2-one;hydrochloride.
What is the SMILES notation for 7-methyl-5-(1,4-oxazepan-6-ylmethoxy)-4-propylchromen-2-one;hydrochloride?
The canonical SMILES for 7-methyl-5-(1,4-oxazepan-6-ylmethoxy)-4-propylchromen-2-one;hydrochloride is CCCc1cc(=O)oc2cc(C)cc(OCC3CNCCOC3)c12.Cl.
What is the InChIKey of 7-methyl-5-(1,4-oxazepan-6-ylmethoxy)-4-propylchromen-2-one;hydrochloride?
The InChIKey is QDPPFNSSGOKXMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO4.ClH/c1-3-4-15-9-18(21)24-17-8-13(2)7-16(19(15)17)23-12-14-10-20-5-6-22-11-14;/h7-9,14,20H,3-6,10-12H2,1-2H3;1H.
What are the key properties of 7-methyl-5-(1,4-oxazepan-6-ylmethoxy)-4-propylchromen-2-one;hydrochloride?
7-methyl-5-(1,4-oxazepan-6-ylmethoxy)-4-propylchromen-2-one;hydrochloride has a molecular weight of 367.87 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-5-(1,4-oxazepan-6-ylmethoxy)-4-propylchromen-2-one;hydrochloride is sourced from PubChem (CID 172897075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).