3-deuterio-8-hydroxy-7-methoxy-2-(4-piperidin-1-ylphenyl)chromen-4-one

C21H21NO4 — CID 153398880

IUPAC3-deuterio-8-hydroxy-7-methoxy-2-(4-piperidin-1-ylphenyl)chromen-4-one
SMILES[2H]c1c(-c2ccc(N3CCCCC3)cc2)oc2c(O)c(OC)ccc2c1=O
InChIInChI=1S/C21H21NO4/c1-25-18-10-9-16-17(23)13-19(26-21(16)20(18)24)14-5-7-15(8-6-14)22-11-3-2-4-12-22/h5-10,13,24H,2-4,11-12H2,1H3/i13D
InChIKeyKLCDSCGWKBEIBV-YSOHJTORSA-N
MW352.41 g/mol
LogP4.16
Rot. Bonds3

About 3-deuterio-8-hydroxy-7-methoxy-2-(4-piperidin-1-ylphenyl)chromen-4-one

3-deuterio-8-hydroxy-7-methoxy-2-(4-piperidin-1-ylphenyl)chromen-4-one (PubChem CID 153398880) has the molecular formula C21H21NO4 and a molecular weight of 352.41 g/mol. Its IUPAC name is 3-deuterio-8-hydroxy-7-methoxy-2-(4-piperidin-1-ylphenyl)chromen-4-one.

Molecular Properties

Compound Name3-deuterio-8-hydroxy-7-methoxy-2-(4-piperidin-1-ylphenyl)chromen-4-one
PubChem CID153398880
Molecular FormulaC21H21NO4
Molecular Weight352.41 g/mol
Exact Mass352.15
IUPAC Name3-deuterio-8-hydroxy-7-methoxy-2-(4-piperidin-1-ylphenyl)chromen-4-one
SMILES[2H]c1c(-c2ccc(N3CCCCC3)cc2)oc2c(O)c(OC)ccc2c1=O
InChIInChI=1S/C21H21NO4/c1-25-18-10-9-16-17(23)13-19(26-21(16)20(18)24)14-5-7-15(8-6-14)22-11-3-2-4-12-22/h5-10,13,24H,2-4,11-12H2,1H3/i13D
InChIKeyKLCDSCGWKBEIBV-YSOHJTORSA-N
XLogP4.16
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-deuterio-8-hydroxy-7-methoxy-2-(4-piperidin-1-ylphenyl)chromen-4-one?
The IUPAC name of 3-deuterio-8-hydroxy-7-methoxy-2-(4-piperidin-1-ylphenyl)chromen-4-one (CID 153398880) is 3-deuterio-8-hydroxy-7-methoxy-2-(4-piperidin-1-ylphenyl)chromen-4-one.
What is the SMILES notation for 3-deuterio-8-hydroxy-7-methoxy-2-(4-piperidin-1-ylphenyl)chromen-4-one?
The canonical SMILES for 3-deuterio-8-hydroxy-7-methoxy-2-(4-piperidin-1-ylphenyl)chromen-4-one is [2H]c1c(-c2ccc(N3CCCCC3)cc2)oc2c(O)c(OC)ccc2c1=O.
What is the InChIKey of 3-deuterio-8-hydroxy-7-methoxy-2-(4-piperidin-1-ylphenyl)chromen-4-one?
The InChIKey is KLCDSCGWKBEIBV-YSOHJTORSA-N. The full InChI is InChI=1S/C21H21NO4/c1-25-18-10-9-16-17(23)13-19(26-21(16)20(18)24)14-5-7-15(8-6-14)22-11-3-2-4-12-22/h5-10,13,24H,2-4,11-12H2,1H3/i13D.
What are the key properties of 3-deuterio-8-hydroxy-7-methoxy-2-(4-piperidin-1-ylphenyl)chromen-4-one?
3-deuterio-8-hydroxy-7-methoxy-2-(4-piperidin-1-ylphenyl)chromen-4-one has a molecular weight of 352.41 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-deuterio-8-hydroxy-7-methoxy-2-(4-piperidin-1-ylphenyl)chromen-4-one is sourced from PubChem (CID 153398880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).