methyl (4R)-4-(2,3-difluorophenyl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate

C20H21F2NO3 — CID 139059737

IUPACmethyl (4R)-4-(2,3-difluorophenyl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate
SMILESCOC(=O)C1=C(C)NC2=C(C(=O)C(C)(C)CC2)[C@H]1c1cccc(F)c1F
InChIInChI=1S/C20H21F2NO3/c1-10-14(19(25)26-4)15(11-6-5-7-12(21)17(11)22)16-13(23-10)8-9-20(2,3)18(16)24/h5-7,15,23H,8-9H2,1-4H3/t15-/m0/s1
InChIKeyGUYHZDRMLJSDGV-HNNXBMFYSA-N
MW361.39 g/mol
LogP3.74
Rot. Bonds2

About methyl (4R)-4-(2,3-difluorophenyl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate

methyl (4R)-4-(2,3-difluorophenyl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate (PubChem CID 139059737) has the molecular formula C20H21F2NO3 and a molecular weight of 361.39 g/mol. Its IUPAC name is methyl (4R)-4-(2,3-difluorophenyl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-4-(2,3-difluorophenyl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate
PubChem CID139059737
Molecular FormulaC20H21F2NO3
Molecular Weight361.39 g/mol
Exact Mass361.15
IUPAC Namemethyl (4R)-4-(2,3-difluorophenyl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate
SMILESCOC(=O)C1=C(C)NC2=C(C(=O)C(C)(C)CC2)[C@H]1c1cccc(F)c1F
InChIInChI=1S/C20H21F2NO3/c1-10-14(19(25)26-4)15(11-6-5-7-12(21)17(11)22)16-13(23-10)8-9-20(2,3)18(16)24/h5-7,15,23H,8-9H2,1-4H3/t15-/m0/s1
InChIKeyGUYHZDRMLJSDGV-HNNXBMFYSA-N
XLogP3.74
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-(2,3-difluorophenyl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of methyl (4R)-4-(2,3-difluorophenyl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate (CID 139059737) is methyl (4R)-4-(2,3-difluorophenyl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for methyl (4R)-4-(2,3-difluorophenyl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for methyl (4R)-4-(2,3-difluorophenyl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate is COC(=O)C1=C(C)NC2=C(C(=O)C(C)(C)CC2)[C@H]1c1cccc(F)c1F.
What is the InChIKey of methyl (4R)-4-(2,3-difluorophenyl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is GUYHZDRMLJSDGV-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H21F2NO3/c1-10-14(19(25)26-4)15(11-6-5-7-12(21)17(11)22)16-13(23-10)8-9-20(2,3)18(16)24/h5-7,15,23H,8-9H2,1-4H3/t15-/m0/s1.
What are the key properties of methyl (4R)-4-(2,3-difluorophenyl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate?
methyl (4R)-4-(2,3-difluorophenyl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 361.39 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-(2,3-difluorophenyl)-2,6,6-trimethyl-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 139059737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).