ethyl 5-[(2R)-1-amino-1-oxopropan-2-yl]-2-[2-(4,4-difluoroazepan-1-yl)quinolin-3-yl]-6-methyl-4-oxo-1H-pyridine-3-carboxylate

C27H30F2N4O4 — CID 169250883

IUPACethyl 5-[(2R)-1-amino-1-oxopropan-2-yl]-2-[2-(4,4-difluoroazepan-1-yl)quinolin-3-yl]-6-methyl-4-oxo-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1c(-c2cc3ccccc3nc2N2CCCC(F)(F)CC2)[nH]c(C)c([C@@H](C)C(N)=O)c1=O
InChIInChI=1S/C27H30F2N4O4/c1-4-37-26(36)21-22(31-16(3)20(23(21)34)15(2)24(30)35)18-14-17-8-5-6-9-19(17)32-25(18)33-12-7-10-27(28,29)11-13-33/h5-6,8-9,14-15H,4,7,10-13H2,1-3H3,(H2,30,35)(H,31,34)/t15-/m1/s1
InChIKeyPTPLXBMBLKXUFJ-OAHLLOKOSA-N
MW512.56 g/mol
LogP4.29
Rot. Bonds6

About ethyl 5-[(2R)-1-amino-1-oxopropan-2-yl]-2-[2-(4,4-difluoroazepan-1-yl)quinolin-3-yl]-6-methyl-4-oxo-1H-pyridine-3-carboxylate

ethyl 5-[(2R)-1-amino-1-oxopropan-2-yl]-2-[2-(4,4-difluoroazepan-1-yl)quinolin-3-yl]-6-methyl-4-oxo-1H-pyridine-3-carboxylate (PubChem CID 169250883) has the molecular formula C27H30F2N4O4 and a molecular weight of 512.56 g/mol. Its IUPAC name is ethyl 5-[(2R)-1-amino-1-oxopropan-2-yl]-2-[2-(4,4-difluoroazepan-1-yl)quinolin-3-yl]-6-methyl-4-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2R)-1-amino-1-oxopropan-2-yl]-2-[2-(4,4-difluoroazepan-1-yl)quinolin-3-yl]-6-methyl-4-oxo-1H-pyridine-3-carboxylate
PubChem CID169250883
Molecular FormulaC27H30F2N4O4
Molecular Weight512.56 g/mol
Exact Mass512.22
IUPAC Nameethyl 5-[(2R)-1-amino-1-oxopropan-2-yl]-2-[2-(4,4-difluoroazepan-1-yl)quinolin-3-yl]-6-methyl-4-oxo-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1c(-c2cc3ccccc3nc2N2CCCC(F)(F)CC2)[nH]c(C)c([C@@H](C)C(N)=O)c1=O
InChIInChI=1S/C27H30F2N4O4/c1-4-37-26(36)21-22(31-16(3)20(23(21)34)15(2)24(30)35)18-14-17-8-5-6-9-19(17)32-25(18)33-12-7-10-27(28,29)11-13-33/h5-6,8-9,14-15H,4,7,10-13H2,1-3H3,(H2,30,35)(H,31,34)/t15-/m1/s1
InChIKeyPTPLXBMBLKXUFJ-OAHLLOKOSA-N
XLogP4.29
TPSA118.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.56
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 5-[(2R)-1-amino-1-oxopropan-2-yl]-2-[2-(4,4-difluoroazepan-1-yl)quinolin-3-yl]-6-methyl-4-oxo-1H-pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2R)-1-amino-1-oxopropan-2-yl]-2-[2-(4,4-difluoroazepan-1-yl)quinolin-3-yl]-6-methyl-4-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of ethyl 5-[(2R)-1-amino-1-oxopropan-2-yl]-2-[2-(4,4-difluoroazepan-1-yl)quinolin-3-yl]-6-methyl-4-oxo-1H-pyridine-3-carboxylate (CID 169250883) is ethyl 5-[(2R)-1-amino-1-oxopropan-2-yl]-2-[2-(4,4-difluoroazepan-1-yl)quinolin-3-yl]-6-methyl-4-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-[(2R)-1-amino-1-oxopropan-2-yl]-2-[2-(4,4-difluoroazepan-1-yl)quinolin-3-yl]-6-methyl-4-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[(2R)-1-amino-1-oxopropan-2-yl]-2-[2-(4,4-difluoroazepan-1-yl)quinolin-3-yl]-6-methyl-4-oxo-1H-pyridine-3-carboxylate is CCOC(=O)c1c(-c2cc3ccccc3nc2N2CCCC(F)(F)CC2)[nH]c(C)c([C@@H](C)C(N)=O)c1=O.
What is the InChIKey of ethyl 5-[(2R)-1-amino-1-oxopropan-2-yl]-2-[2-(4,4-difluoroazepan-1-yl)quinolin-3-yl]-6-methyl-4-oxo-1H-pyridine-3-carboxylate?
The InChIKey is PTPLXBMBLKXUFJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C27H30F2N4O4/c1-4-37-26(36)21-22(31-16(3)20(23(21)34)15(2)24(30)35)18-14-17-8-5-6-9-19(17)32-25(18)33-12-7-10-27(28,29)11-13-33/h5-6,8-9,14-15H,4,7,10-13H2,1-3H3,(H2,30,35)(H,31,34)/t15-/m1/s1.
What are the key properties of ethyl 5-[(2R)-1-amino-1-oxopropan-2-yl]-2-[2-(4,4-difluoroazepan-1-yl)quinolin-3-yl]-6-methyl-4-oxo-1H-pyridine-3-carboxylate?
ethyl 5-[(2R)-1-amino-1-oxopropan-2-yl]-2-[2-(4,4-difluoroazepan-1-yl)quinolin-3-yl]-6-methyl-4-oxo-1H-pyridine-3-carboxylate has a molecular weight of 512.56 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2R)-1-amino-1-oxopropan-2-yl]-2-[2-(4,4-difluoroazepan-1-yl)quinolin-3-yl]-6-methyl-4-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 169250883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).