(5S,8R)-3-(2,6-difluorophenyl)-5,8-diethyl-8-pyridin-2-yl-6,7-dihydro-5H-cinnoline

C23H23F2N3 — CID 148738172

IUPAC(5S,8R)-3-(2,6-difluorophenyl)-5,8-diethyl-8-pyridin-2-yl-6,7-dihydro-5H-cinnoline
SMILESCC[C@H]1CC[C@](CC)(c2ccccn2)c2nnc(-c3c(F)cccc3F)cc21
InChIInChI=1S/C23H23F2N3/c1-3-15-11-12-23(4-2,20-10-5-6-13-26-20)22-16(15)14-19(27-28-22)21-17(24)8-7-9-18(21)25/h5-10,13-15H,3-4,11-12H2,1-2H3/t15-,23+/m0/s1
InChIKeyOCHWQHFSBCUXSL-NPMXOYFQSA-N
MW379.45 g/mol
LogP5.80
Rot. Bonds4

About (5S,8R)-3-(2,6-difluorophenyl)-5,8-diethyl-8-pyridin-2-yl-6,7-dihydro-5H-cinnoline

(5S,8R)-3-(2,6-difluorophenyl)-5,8-diethyl-8-pyridin-2-yl-6,7-dihydro-5H-cinnoline (PubChem CID 148738172) has the molecular formula C23H23F2N3 and a molecular weight of 379.45 g/mol. Its IUPAC name is (5S,8R)-3-(2,6-difluorophenyl)-5,8-diethyl-8-pyridin-2-yl-6,7-dihydro-5H-cinnoline.

Molecular Properties

Compound Name(5S,8R)-3-(2,6-difluorophenyl)-5,8-diethyl-8-pyridin-2-yl-6,7-dihydro-5H-cinnoline
PubChem CID148738172
Molecular FormulaC23H23F2N3
Molecular Weight379.45 g/mol
Exact Mass379.19
IUPAC Name(5S,8R)-3-(2,6-difluorophenyl)-5,8-diethyl-8-pyridin-2-yl-6,7-dihydro-5H-cinnoline
SMILESCC[C@H]1CC[C@](CC)(c2ccccn2)c2nnc(-c3c(F)cccc3F)cc21
InChIInChI=1S/C23H23F2N3/c1-3-15-11-12-23(4-2,20-10-5-6-13-26-20)22-16(15)14-19(27-28-22)21-17(24)8-7-9-18(21)25/h5-10,13-15H,3-4,11-12H2,1-2H3/t15-,23+/m0/s1
InChIKeyOCHWQHFSBCUXSL-NPMXOYFQSA-N
XLogP5.80
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.45
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-pyridin-2-yl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 118044996
(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-pyridin-2-yl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 140673440
2-[[(5S,8S)-3-(2,6-difluorophenyl)-5,8-diethyl-6,7-dihydro-5H-cinnolin-8-yl]methoxy]-5-methyl-1,3,4-oxadiazole
CID 144841660
(2R)-2-[2-[6-[(5S,8R)-3-(2,6-difluorophenyl)-8-ethyl-5-propyl-6,7-dihydro-5H-cinnolin-8-yl]pyrazin-2-yl]-1,3-oxazol-4-yl]-2-hydroxyacetamide
CID 142341313
(1S,8S)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-amine
CID 122683453
(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-pyrimidin-4-yl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 135295987
(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-pyrimidin-4-yl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 135288053
N-[(5S,8S)-5,8-diethyl-3-(2-fluorophenyl)-6,7-dihydro-5H-cinnolin-8-yl]-2-hydroxyacetamide
CID 144841664
(1R,8S)-5-(2,6-difluorophenyl)-1-methyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene;ethane
CID 159218815
(1S,8R)-5-(2,6-difluorophenyl)-1-(isocyanomethyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 140845490
(1S,8R)-5-(2,6-difluorophenyl)-1-[2-(5-ethyl-4H-pyrazol-3-yl)pyrimidin-4-yl]-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 159991677
2-[2-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-4-pyridinyl]-5-ethyl-1,3,4-oxadiazole
CID 158566073

Frequently Asked Questions

What is the IUPAC name of (5S,8R)-3-(2,6-difluorophenyl)-5,8-diethyl-8-pyridin-2-yl-6,7-dihydro-5H-cinnoline?
The IUPAC name of (5S,8R)-3-(2,6-difluorophenyl)-5,8-diethyl-8-pyridin-2-yl-6,7-dihydro-5H-cinnoline (CID 148738172) is (5S,8R)-3-(2,6-difluorophenyl)-5,8-diethyl-8-pyridin-2-yl-6,7-dihydro-5H-cinnoline.
What is the SMILES notation for (5S,8R)-3-(2,6-difluorophenyl)-5,8-diethyl-8-pyridin-2-yl-6,7-dihydro-5H-cinnoline?
The canonical SMILES for (5S,8R)-3-(2,6-difluorophenyl)-5,8-diethyl-8-pyridin-2-yl-6,7-dihydro-5H-cinnoline is CC[C@H]1CC[C@](CC)(c2ccccn2)c2nnc(-c3c(F)cccc3F)cc21.
What is the InChIKey of (5S,8R)-3-(2,6-difluorophenyl)-5,8-diethyl-8-pyridin-2-yl-6,7-dihydro-5H-cinnoline?
The InChIKey is OCHWQHFSBCUXSL-NPMXOYFQSA-N. The full InChI is InChI=1S/C23H23F2N3/c1-3-15-11-12-23(4-2,20-10-5-6-13-26-20)22-16(15)14-19(27-28-22)21-17(24)8-7-9-18(21)25/h5-10,13-15H,3-4,11-12H2,1-2H3/t15-,23+/m0/s1.
What are the key properties of (5S,8R)-3-(2,6-difluorophenyl)-5,8-diethyl-8-pyridin-2-yl-6,7-dihydro-5H-cinnoline?
(5S,8R)-3-(2,6-difluorophenyl)-5,8-diethyl-8-pyridin-2-yl-6,7-dihydro-5H-cinnoline has a molecular weight of 379.45 g/mol, XLogP of 5.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8R)-3-(2,6-difluorophenyl)-5,8-diethyl-8-pyridin-2-yl-6,7-dihydro-5H-cinnoline is sourced from PubChem (CID 148738172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).