3-(5,6-dimethoxy-2-pyridinyl)-5-fluoro-7-[(3R)-3-methylpiperazin-1-yl]chromen-2-one

C21H22FN3O4 — CID 118041566

IUPAC3-(5,6-dimethoxy-2-pyridinyl)-5-fluoro-7-[(3R)-3-methylpiperazin-1-yl]chromen-2-one
SMILESCOc1ccc(-c2cc3c(F)cc(N4CCN[C@H](C)C4)cc3oc2=O)nc1OC
InChIInChI=1S/C21H22FN3O4/c1-12-11-25(7-6-23-12)13-8-16(22)14-10-15(21(26)29-19(14)9-13)17-4-5-18(27-2)20(24-17)28-3/h4-5,8-10,12,23H,6-7,11H2,1-3H3/t12-/m1/s1
InChIKeyLQORSEJGPOFQSH-GFCCVEGCSA-N
MW399.42 g/mol
LogP2.81
Rot. Bonds4

About 3-(5,6-dimethoxy-2-pyridinyl)-5-fluoro-7-[(3R)-3-methylpiperazin-1-yl]chromen-2-one

3-(5,6-dimethoxy-2-pyridinyl)-5-fluoro-7-[(3R)-3-methylpiperazin-1-yl]chromen-2-one (PubChem CID 118041566) has the molecular formula C21H22FN3O4 and a molecular weight of 399.42 g/mol. Its IUPAC name is 3-(5,6-dimethoxy-2-pyridinyl)-5-fluoro-7-[(3R)-3-methylpiperazin-1-yl]chromen-2-one.

Molecular Properties

Compound Name3-(5,6-dimethoxy-2-pyridinyl)-5-fluoro-7-[(3R)-3-methylpiperazin-1-yl]chromen-2-one
PubChem CID118041566
Molecular FormulaC21H22FN3O4
Molecular Weight399.42 g/mol
Exact Mass399.16
IUPAC Name3-(5,6-dimethoxy-2-pyridinyl)-5-fluoro-7-[(3R)-3-methylpiperazin-1-yl]chromen-2-one
SMILESCOc1ccc(-c2cc3c(F)cc(N4CCN[C@H](C)C4)cc3oc2=O)nc1OC
InChIInChI=1S/C21H22FN3O4/c1-12-11-25(7-6-23-12)13-8-16(22)14-10-15(21(26)29-19(14)9-13)17-4-5-18(27-2)20(24-17)28-3/h4-5,8-10,12,23H,6-7,11H2,1-3H3/t12-/m1/s1
InChIKeyLQORSEJGPOFQSH-GFCCVEGCSA-N
XLogP2.81
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5,6-dimethoxy-2-pyridinyl)-5-fluoro-7-[(3R)-3-methylpiperazin-1-yl]chromen-2-one?
The IUPAC name of 3-(5,6-dimethoxy-2-pyridinyl)-5-fluoro-7-[(3R)-3-methylpiperazin-1-yl]chromen-2-one (CID 118041566) is 3-(5,6-dimethoxy-2-pyridinyl)-5-fluoro-7-[(3R)-3-methylpiperazin-1-yl]chromen-2-one.
What is the SMILES notation for 3-(5,6-dimethoxy-2-pyridinyl)-5-fluoro-7-[(3R)-3-methylpiperazin-1-yl]chromen-2-one?
The canonical SMILES for 3-(5,6-dimethoxy-2-pyridinyl)-5-fluoro-7-[(3R)-3-methylpiperazin-1-yl]chromen-2-one is COc1ccc(-c2cc3c(F)cc(N4CCN[C@H](C)C4)cc3oc2=O)nc1OC.
What is the InChIKey of 3-(5,6-dimethoxy-2-pyridinyl)-5-fluoro-7-[(3R)-3-methylpiperazin-1-yl]chromen-2-one?
The InChIKey is LQORSEJGPOFQSH-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H22FN3O4/c1-12-11-25(7-6-23-12)13-8-16(22)14-10-15(21(26)29-19(14)9-13)17-4-5-18(27-2)20(24-17)28-3/h4-5,8-10,12,23H,6-7,11H2,1-3H3/t12-/m1/s1.
What are the key properties of 3-(5,6-dimethoxy-2-pyridinyl)-5-fluoro-7-[(3R)-3-methylpiperazin-1-yl]chromen-2-one?
3-(5,6-dimethoxy-2-pyridinyl)-5-fluoro-7-[(3R)-3-methylpiperazin-1-yl]chromen-2-one has a molecular weight of 399.42 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,6-dimethoxy-2-pyridinyl)-5-fluoro-7-[(3R)-3-methylpiperazin-1-yl]chromen-2-one is sourced from PubChem (CID 118041566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).