6-chloro-7-hydroxy-4-methyl-8-[(4-methylpiperidin-1-yl)methyl]chromen-2-one

C17H20ClNO3 — CID 5389207

IUPAC6-chloro-7-hydroxy-4-methyl-8-[(4-methylpiperidin-1-yl)methyl]chromen-2-one
SMILESCc1cc(=O)oc2c(CN3CCC(C)CC3)c(O)c(Cl)cc12
InChIInChI=1S/C17H20ClNO3/c1-10-3-5-19(6-4-10)9-13-16(21)14(18)8-12-11(2)7-15(20)22-17(12)13/h7-8,10,21H,3-6,9H2,1-2H3
InChIKeyRFTWGDGBJJMPDA-UHFFFAOYSA-N
MW321.80 g/mol
LogP3.69
Rot. Bonds2

About 6-chloro-7-hydroxy-4-methyl-8-[(4-methylpiperidin-1-yl)methyl]chromen-2-one

6-chloro-7-hydroxy-4-methyl-8-[(4-methylpiperidin-1-yl)methyl]chromen-2-one (PubChem CID 5389207) has the molecular formula C17H20ClNO3 and a molecular weight of 321.80 g/mol. Its IUPAC name is 6-chloro-7-hydroxy-4-methyl-8-[(4-methylpiperidin-1-yl)methyl]chromen-2-one.

Molecular Properties

Compound Name6-chloro-7-hydroxy-4-methyl-8-[(4-methylpiperidin-1-yl)methyl]chromen-2-one
PubChem CID5389207
Molecular FormulaC17H20ClNO3
Molecular Weight321.80 g/mol
Exact Mass321.11
IUPAC Name6-chloro-7-hydroxy-4-methyl-8-[(4-methylpiperidin-1-yl)methyl]chromen-2-one
SMILESCc1cc(=O)oc2c(CN3CCC(C)CC3)c(O)c(Cl)cc12
InChIInChI=1S/C17H20ClNO3/c1-10-3-5-19(6-4-10)9-13-16(21)14(18)8-12-11(2)7-15(20)22-17(12)13/h7-8,10,21H,3-6,9H2,1-2H3
InChIKeyRFTWGDGBJJMPDA-UHFFFAOYSA-N
XLogP3.69
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.80
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-hydroxy-4-methyl-8-[(4-methylpiperidin-1-yl)methyl]chromen-2-one?
The IUPAC name of 6-chloro-7-hydroxy-4-methyl-8-[(4-methylpiperidin-1-yl)methyl]chromen-2-one (CID 5389207) is 6-chloro-7-hydroxy-4-methyl-8-[(4-methylpiperidin-1-yl)methyl]chromen-2-one.
What is the SMILES notation for 6-chloro-7-hydroxy-4-methyl-8-[(4-methylpiperidin-1-yl)methyl]chromen-2-one?
The canonical SMILES for 6-chloro-7-hydroxy-4-methyl-8-[(4-methylpiperidin-1-yl)methyl]chromen-2-one is Cc1cc(=O)oc2c(CN3CCC(C)CC3)c(O)c(Cl)cc12.
What is the InChIKey of 6-chloro-7-hydroxy-4-methyl-8-[(4-methylpiperidin-1-yl)methyl]chromen-2-one?
The InChIKey is RFTWGDGBJJMPDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO3/c1-10-3-5-19(6-4-10)9-13-16(21)14(18)8-12-11(2)7-15(20)22-17(12)13/h7-8,10,21H,3-6,9H2,1-2H3.
What are the key properties of 6-chloro-7-hydroxy-4-methyl-8-[(4-methylpiperidin-1-yl)methyl]chromen-2-one?
6-chloro-7-hydroxy-4-methyl-8-[(4-methylpiperidin-1-yl)methyl]chromen-2-one has a molecular weight of 321.80 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-hydroxy-4-methyl-8-[(4-methylpiperidin-1-yl)methyl]chromen-2-one is sourced from PubChem (CID 5389207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).