2-[4-fluoro-2-(piperazine-1-carbonyl)phenyl]-5,6,7-trimethoxy-2,3-dihydrochromen-4-one

C23H25FN2O6 — CID 170605221

IUPAC2-[4-fluoro-2-(piperazine-1-carbonyl)phenyl]-5,6,7-trimethoxy-2,3-dihydrochromen-4-one
SMILESCOc1cc2c(c(OC)c1OC)C(=O)CC(c1ccc(F)cc1C(=O)N1CCNCC1)O2
InChIInChI=1S/C23H25FN2O6/c1-29-19-12-18-20(22(31-3)21(19)30-2)16(27)11-17(32-18)14-5-4-13(24)10-15(14)23(28)26-8-6-25-7-9-26/h4-5,10,12,17,25H,6-9,11H2,1-3H3
InChIKeyDTOBYAXYMFOOMT-UHFFFAOYSA-N
MW444.46 g/mol
LogP2.60
Rot. Bonds5

About 2-[4-fluoro-2-(piperazine-1-carbonyl)phenyl]-5,6,7-trimethoxy-2,3-dihydrochromen-4-one

2-[4-fluoro-2-(piperazine-1-carbonyl)phenyl]-5,6,7-trimethoxy-2,3-dihydrochromen-4-one (PubChem CID 170605221) has the molecular formula C23H25FN2O6 and a molecular weight of 444.46 g/mol. Its IUPAC name is 2-[4-fluoro-2-(piperazine-1-carbonyl)phenyl]-5,6,7-trimethoxy-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name2-[4-fluoro-2-(piperazine-1-carbonyl)phenyl]-5,6,7-trimethoxy-2,3-dihydrochromen-4-one
PubChem CID170605221
Molecular FormulaC23H25FN2O6
Molecular Weight444.46 g/mol
Exact Mass444.17
IUPAC Name2-[4-fluoro-2-(piperazine-1-carbonyl)phenyl]-5,6,7-trimethoxy-2,3-dihydrochromen-4-one
SMILESCOc1cc2c(c(OC)c1OC)C(=O)CC(c1ccc(F)cc1C(=O)N1CCNCC1)O2
InChIInChI=1S/C23H25FN2O6/c1-29-19-12-18-20(22(31-3)21(19)30-2)16(27)11-17(32-18)14-5-4-13(24)10-15(14)23(28)26-8-6-25-7-9-26/h4-5,10,12,17,25H,6-9,11H2,1-3H3
InChIKeyDTOBYAXYMFOOMT-UHFFFAOYSA-N
XLogP2.60
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-2-(piperazine-1-carbonyl)phenyl]-5,6,7-trimethoxy-2,3-dihydrochromen-4-one?
The IUPAC name of 2-[4-fluoro-2-(piperazine-1-carbonyl)phenyl]-5,6,7-trimethoxy-2,3-dihydrochromen-4-one (CID 170605221) is 2-[4-fluoro-2-(piperazine-1-carbonyl)phenyl]-5,6,7-trimethoxy-2,3-dihydrochromen-4-one.
What is the SMILES notation for 2-[4-fluoro-2-(piperazine-1-carbonyl)phenyl]-5,6,7-trimethoxy-2,3-dihydrochromen-4-one?
The canonical SMILES for 2-[4-fluoro-2-(piperazine-1-carbonyl)phenyl]-5,6,7-trimethoxy-2,3-dihydrochromen-4-one is COc1cc2c(c(OC)c1OC)C(=O)CC(c1ccc(F)cc1C(=O)N1CCNCC1)O2.
What is the InChIKey of 2-[4-fluoro-2-(piperazine-1-carbonyl)phenyl]-5,6,7-trimethoxy-2,3-dihydrochromen-4-one?
The InChIKey is DTOBYAXYMFOOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O6/c1-29-19-12-18-20(22(31-3)21(19)30-2)16(27)11-17(32-18)14-5-4-13(24)10-15(14)23(28)26-8-6-25-7-9-26/h4-5,10,12,17,25H,6-9,11H2,1-3H3.
What are the key properties of 2-[4-fluoro-2-(piperazine-1-carbonyl)phenyl]-5,6,7-trimethoxy-2,3-dihydrochromen-4-one?
2-[4-fluoro-2-(piperazine-1-carbonyl)phenyl]-5,6,7-trimethoxy-2,3-dihydrochromen-4-one has a molecular weight of 444.46 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-2-(piperazine-1-carbonyl)phenyl]-5,6,7-trimethoxy-2,3-dihydrochromen-4-one is sourced from PubChem (CID 170605221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).