2-[(3S)-3-[(3S,6R)-6-methyl-3-(methylamino)-2-oxoazepan-1-yl]-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetic acid

C20H24F3N3O4 — CID 167170127

IUPAC2-[(3S)-3-[(3S,6R)-6-methyl-3-(methylamino)-2-oxoazepan-1-yl]-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetic acid
SMILESCN[C@H]1CC[C@@H](C)CN([C@H]2Cc3ccc(C(F)(F)F)cc3N(CC(=O)O)C2=O)C1=O
InChIInChI=1S/C20H24F3N3O4/c1-11-3-6-14(24-2)18(29)25(9-11)16-7-12-4-5-13(20(21,22)23)8-15(12)26(19(16)30)10-17(27)28/h4-5,8,11,14,16,24H,3,6-7,9-10H2,1-2H3,(H,27,28)/t11-,14+,16+/m1/s1
InChIKeyVJJWVJRPHDOVCY-WPGHFRTFSA-N
MW427.42 g/mol
LogP1.89
Rot. Bonds4

About 2-[(3S)-3-[(3S,6R)-6-methyl-3-(methylamino)-2-oxoazepan-1-yl]-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetic acid

2-[(3S)-3-[(3S,6R)-6-methyl-3-(methylamino)-2-oxoazepan-1-yl]-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetic acid (PubChem CID 167170127) has the molecular formula C20H24F3N3O4 and a molecular weight of 427.42 g/mol. Its IUPAC name is 2-[(3S)-3-[(3S,6R)-6-methyl-3-(methylamino)-2-oxoazepan-1-yl]-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-3-[(3S,6R)-6-methyl-3-(methylamino)-2-oxoazepan-1-yl]-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetic acid
PubChem CID167170127
Molecular FormulaC20H24F3N3O4
Molecular Weight427.42 g/mol
Exact Mass427.17
IUPAC Name2-[(3S)-3-[(3S,6R)-6-methyl-3-(methylamino)-2-oxoazepan-1-yl]-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetic acid
SMILESCN[C@H]1CC[C@@H](C)CN([C@H]2Cc3ccc(C(F)(F)F)cc3N(CC(=O)O)C2=O)C1=O
InChIInChI=1S/C20H24F3N3O4/c1-11-3-6-14(24-2)18(29)25(9-11)16-7-12-4-5-13(20(21,22)23)8-15(12)26(19(16)30)10-17(27)28/h4-5,8,11,14,16,24H,3,6-7,9-10H2,1-2H3,(H,27,28)/t11-,14+,16+/m1/s1
InChIKeyVJJWVJRPHDOVCY-WPGHFRTFSA-N
XLogP1.89
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.42
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[(3S,6R)-6-methyl-3-(methylamino)-2-oxoazepan-1-yl]-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetic acid?
The IUPAC name of 2-[(3S)-3-[(3S,6R)-6-methyl-3-(methylamino)-2-oxoazepan-1-yl]-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetic acid (CID 167170127) is 2-[(3S)-3-[(3S,6R)-6-methyl-3-(methylamino)-2-oxoazepan-1-yl]-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-3-[(3S,6R)-6-methyl-3-(methylamino)-2-oxoazepan-1-yl]-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetic acid?
The canonical SMILES for 2-[(3S)-3-[(3S,6R)-6-methyl-3-(methylamino)-2-oxoazepan-1-yl]-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetic acid is CN[C@H]1CC[C@@H](C)CN([C@H]2Cc3ccc(C(F)(F)F)cc3N(CC(=O)O)C2=O)C1=O.
What is the InChIKey of 2-[(3S)-3-[(3S,6R)-6-methyl-3-(methylamino)-2-oxoazepan-1-yl]-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetic acid?
The InChIKey is VJJWVJRPHDOVCY-WPGHFRTFSA-N. The full InChI is InChI=1S/C20H24F3N3O4/c1-11-3-6-14(24-2)18(29)25(9-11)16-7-12-4-5-13(20(21,22)23)8-15(12)26(19(16)30)10-17(27)28/h4-5,8,11,14,16,24H,3,6-7,9-10H2,1-2H3,(H,27,28)/t11-,14+,16+/m1/s1.
What are the key properties of 2-[(3S)-3-[(3S,6R)-6-methyl-3-(methylamino)-2-oxoazepan-1-yl]-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetic acid?
2-[(3S)-3-[(3S,6R)-6-methyl-3-(methylamino)-2-oxoazepan-1-yl]-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetic acid has a molecular weight of 427.42 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[(3S,6R)-6-methyl-3-(methylamino)-2-oxoazepan-1-yl]-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetic acid is sourced from PubChem (CID 167170127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).