3-(5,7-difluoro-3,4-dihydro-2H-quinoline-1-carbonyl)-3-methyl-4H-isochromen-1-one

C20H17F2NO3 — CID 55671680

IUPAC3-(5,7-difluoro-3,4-dihydro-2H-quinoline-1-carbonyl)-3-methyl-4H-isochromen-1-one
SMILESCC1(C(=O)N2CCCc3c(F)cc(F)cc32)Cc2ccccc2C(=O)O1
InChIInChI=1S/C20H17F2NO3/c1-20(11-12-5-2-3-6-14(12)18(24)26-20)19(25)23-8-4-7-15-16(22)9-13(21)10-17(15)23/h2-3,5-6,9-10H,4,7-8,11H2,1H3
InChIKeyULNHHKVTNXTTKW-UHFFFAOYSA-N
MW357.36 g/mol
LogP3.42
Rot. Bonds1

About 3-(5,7-difluoro-3,4-dihydro-2H-quinoline-1-carbonyl)-3-methyl-4H-isochromen-1-one

3-(5,7-difluoro-3,4-dihydro-2H-quinoline-1-carbonyl)-3-methyl-4H-isochromen-1-one (PubChem CID 55671680) has the molecular formula C20H17F2NO3 and a molecular weight of 357.36 g/mol. Its IUPAC name is 3-(5,7-difluoro-3,4-dihydro-2H-quinoline-1-carbonyl)-3-methyl-4H-isochromen-1-one.

Molecular Properties

Compound Name3-(5,7-difluoro-3,4-dihydro-2H-quinoline-1-carbonyl)-3-methyl-4H-isochromen-1-one
PubChem CID55671680
Molecular FormulaC20H17F2NO3
Molecular Weight357.36 g/mol
Exact Mass357.12
IUPAC Name3-(5,7-difluoro-3,4-dihydro-2H-quinoline-1-carbonyl)-3-methyl-4H-isochromen-1-one
SMILESCC1(C(=O)N2CCCc3c(F)cc(F)cc32)Cc2ccccc2C(=O)O1
InChIInChI=1S/C20H17F2NO3/c1-20(11-12-5-2-3-6-14(12)18(24)26-20)19(25)23-8-4-7-15-16(22)9-13(21)10-17(15)23/h2-3,5-6,9-10H,4,7-8,11H2,1H3
InChIKeyULNHHKVTNXTTKW-UHFFFAOYSA-N
XLogP3.42
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(5,7-difluoro-3,4-dihydro-2H-quinoline-1-carbonyl)-3-methyl-4H-isochromen-1-one?
The IUPAC name of 3-(5,7-difluoro-3,4-dihydro-2H-quinoline-1-carbonyl)-3-methyl-4H-isochromen-1-one (CID 55671680) is 3-(5,7-difluoro-3,4-dihydro-2H-quinoline-1-carbonyl)-3-methyl-4H-isochromen-1-one.
What is the SMILES notation for 3-(5,7-difluoro-3,4-dihydro-2H-quinoline-1-carbonyl)-3-methyl-4H-isochromen-1-one?
The canonical SMILES for 3-(5,7-difluoro-3,4-dihydro-2H-quinoline-1-carbonyl)-3-methyl-4H-isochromen-1-one is CC1(C(=O)N2CCCc3c(F)cc(F)cc32)Cc2ccccc2C(=O)O1.
What is the InChIKey of 3-(5,7-difluoro-3,4-dihydro-2H-quinoline-1-carbonyl)-3-methyl-4H-isochromen-1-one?
The InChIKey is ULNHHKVTNXTTKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2NO3/c1-20(11-12-5-2-3-6-14(12)18(24)26-20)19(25)23-8-4-7-15-16(22)9-13(21)10-17(15)23/h2-3,5-6,9-10H,4,7-8,11H2,1H3.
What are the key properties of 3-(5,7-difluoro-3,4-dihydro-2H-quinoline-1-carbonyl)-3-methyl-4H-isochromen-1-one?
3-(5,7-difluoro-3,4-dihydro-2H-quinoline-1-carbonyl)-3-methyl-4H-isochromen-1-one has a molecular weight of 357.36 g/mol, XLogP of 3.42, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,7-difluoro-3,4-dihydro-2H-quinoline-1-carbonyl)-3-methyl-4H-isochromen-1-one is sourced from PubChem (CID 55671680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).