6-fluoro-7-[(S)-(3-fluorophenyl)-pyridin-4-ylmethoxy]-8-methyl-2,3-dihydrochromen-4-one

C22H17F2NO3 — CID 166783444

IUPAC6-fluoro-7-[(S)-(3-fluorophenyl)-pyridin-4-ylmethoxy]-8-methyl-2,3-dihydrochromen-4-one
SMILESCc1c(O[C@@H](c2ccncc2)c2cccc(F)c2)c(F)cc2c1OCCC2=O
InChIInChI=1S/C22H17F2NO3/c1-13-20-17(19(26)7-10-27-20)12-18(24)21(13)28-22(14-5-8-25-9-6-14)15-3-2-4-16(23)11-15/h2-6,8-9,11-12,22H,7,10H2,1H3/t22-/m0/s1
InChIKeyPEFZUMJMOMIRMX-QFIPXVFZSA-N
MW381.38 g/mol
LogP4.80
Rot. Bonds4

About 6-fluoro-7-[(S)-(3-fluorophenyl)-pyridin-4-ylmethoxy]-8-methyl-2,3-dihydrochromen-4-one

6-fluoro-7-[(S)-(3-fluorophenyl)-pyridin-4-ylmethoxy]-8-methyl-2,3-dihydrochromen-4-one (PubChem CID 166783444) has the molecular formula C22H17F2NO3 and a molecular weight of 381.38 g/mol. Its IUPAC name is 6-fluoro-7-[(S)-(3-fluorophenyl)-pyridin-4-ylmethoxy]-8-methyl-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name6-fluoro-7-[(S)-(3-fluorophenyl)-pyridin-4-ylmethoxy]-8-methyl-2,3-dihydrochromen-4-one
PubChem CID166783444
Molecular FormulaC22H17F2NO3
Molecular Weight381.38 g/mol
Exact Mass381.12
IUPAC Name6-fluoro-7-[(S)-(3-fluorophenyl)-pyridin-4-ylmethoxy]-8-methyl-2,3-dihydrochromen-4-one
SMILESCc1c(O[C@@H](c2ccncc2)c2cccc(F)c2)c(F)cc2c1OCCC2=O
InChIInChI=1S/C22H17F2NO3/c1-13-20-17(19(26)7-10-27-20)12-18(24)21(13)28-22(14-5-8-25-9-6-14)15-3-2-4-16(23)11-15/h2-6,8-9,11-12,22H,7,10H2,1H3/t22-/m0/s1
InChIKeyPEFZUMJMOMIRMX-QFIPXVFZSA-N
XLogP4.80
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-7-[(S)-(3-fluorophenyl)-pyridin-4-ylmethoxy]-8-methyl-2,3-dihydrochromen-4-one?
The IUPAC name of 6-fluoro-7-[(S)-(3-fluorophenyl)-pyridin-4-ylmethoxy]-8-methyl-2,3-dihydrochromen-4-one (CID 166783444) is 6-fluoro-7-[(S)-(3-fluorophenyl)-pyridin-4-ylmethoxy]-8-methyl-2,3-dihydrochromen-4-one.
What is the SMILES notation for 6-fluoro-7-[(S)-(3-fluorophenyl)-pyridin-4-ylmethoxy]-8-methyl-2,3-dihydrochromen-4-one?
The canonical SMILES for 6-fluoro-7-[(S)-(3-fluorophenyl)-pyridin-4-ylmethoxy]-8-methyl-2,3-dihydrochromen-4-one is Cc1c(O[C@@H](c2ccncc2)c2cccc(F)c2)c(F)cc2c1OCCC2=O.
What is the InChIKey of 6-fluoro-7-[(S)-(3-fluorophenyl)-pyridin-4-ylmethoxy]-8-methyl-2,3-dihydrochromen-4-one?
The InChIKey is PEFZUMJMOMIRMX-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H17F2NO3/c1-13-20-17(19(26)7-10-27-20)12-18(24)21(13)28-22(14-5-8-25-9-6-14)15-3-2-4-16(23)11-15/h2-6,8-9,11-12,22H,7,10H2,1H3/t22-/m0/s1.
What are the key properties of 6-fluoro-7-[(S)-(3-fluorophenyl)-pyridin-4-ylmethoxy]-8-methyl-2,3-dihydrochromen-4-one?
6-fluoro-7-[(S)-(3-fluorophenyl)-pyridin-4-ylmethoxy]-8-methyl-2,3-dihydrochromen-4-one has a molecular weight of 381.38 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-7-[(S)-(3-fluorophenyl)-pyridin-4-ylmethoxy]-8-methyl-2,3-dihydrochromen-4-one is sourced from PubChem (CID 166783444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).