ethyl (4R,4aR)-4-(2,6-difluorophenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate

C19H19F2NO3 — CID 11918344

IUPACethyl (4R,4aR)-4-(2,6-difluorophenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
SMILESCCOC(=O)C1=C(C)N=C2CCCC(=O)[C@@H]2[C@H]1c1c(F)cccc1F
InChIInChI=1S/C19H19F2NO3/c1-3-25-19(24)15-10(2)22-13-8-5-9-14(23)17(13)18(15)16-11(20)6-4-7-12(16)21/h4,6-7,17-18H,3,5,8-9H2,1-2H3/t17-,18-/m1/s1
InChIKeyLSNOOVJBUKMYPP-QZTJIDSGSA-N
MW347.36 g/mol
LogP3.71
Rot. Bonds3

About ethyl (4R,4aR)-4-(2,6-difluorophenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate

ethyl (4R,4aR)-4-(2,6-difluorophenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate (PubChem CID 11918344) has the molecular formula C19H19F2NO3 and a molecular weight of 347.36 g/mol. Its IUPAC name is ethyl (4R,4aR)-4-(2,6-difluorophenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl (4R,4aR)-4-(2,6-difluorophenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
PubChem CID11918344
Molecular FormulaC19H19F2NO3
Molecular Weight347.36 g/mol
Exact Mass347.13
IUPAC Nameethyl (4R,4aR)-4-(2,6-difluorophenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
SMILESCCOC(=O)C1=C(C)N=C2CCCC(=O)[C@@H]2[C@H]1c1c(F)cccc1F
InChIInChI=1S/C19H19F2NO3/c1-3-25-19(24)15-10(2)22-13-8-5-9-14(23)17(13)18(15)16-11(20)6-4-7-12(16)21/h4,6-7,17-18H,3,5,8-9H2,1-2H3/t17-,18-/m1/s1
InChIKeyLSNOOVJBUKMYPP-QZTJIDSGSA-N
XLogP3.71
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.36
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (4R,4aR)-4-(2,6-difluorophenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate?
The IUPAC name of ethyl (4R,4aR)-4-(2,6-difluorophenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate (CID 11918344) is ethyl (4R,4aR)-4-(2,6-difluorophenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl (4R,4aR)-4-(2,6-difluorophenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate?
The canonical SMILES for ethyl (4R,4aR)-4-(2,6-difluorophenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate is CCOC(=O)C1=C(C)N=C2CCCC(=O)[C@@H]2[C@H]1c1c(F)cccc1F.
What is the InChIKey of ethyl (4R,4aR)-4-(2,6-difluorophenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate?
The InChIKey is LSNOOVJBUKMYPP-QZTJIDSGSA-N. The full InChI is InChI=1S/C19H19F2NO3/c1-3-25-19(24)15-10(2)22-13-8-5-9-14(23)17(13)18(15)16-11(20)6-4-7-12(16)21/h4,6-7,17-18H,3,5,8-9H2,1-2H3/t17-,18-/m1/s1.
What are the key properties of ethyl (4R,4aR)-4-(2,6-difluorophenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate?
ethyl (4R,4aR)-4-(2,6-difluorophenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate has a molecular weight of 347.36 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,4aR)-4-(2,6-difluorophenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate is sourced from PubChem (CID 11918344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).