tert-butyl 2-[(3S)-3-[(3S,5S)-5,6-dimethyl-3-(methylamino)-2-oxoazepan-1-yl]-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetate

C25H34F3N3O4 — CID 167170327

IUPACtert-butyl 2-[(3S)-3-[(3S,5S)-5,6-dimethyl-3-(methylamino)-2-oxoazepan-1-yl]-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetate
SMILESCN[C@H]1C[C@H](C)C(C)CN([C@H]2Cc3ccc(C(F)(F)F)cc3N(CC(=O)OC(C)(C)C)C2=O)C1=O
InChIInChI=1S/C25H34F3N3O4/c1-14-9-18(29-6)22(33)30(12-15(14)2)20-10-16-7-8-17(25(26,27)28)11-19(16)31(23(20)34)13-21(32)35-24(3,4)5/h7-8,11,14-15,18,20,29H,9-10,12-13H2,1-6H3/t14-,15?,18-,20-/m0/s1
InChIKeyRDOURFONCCHFST-HYJYAKSQSA-N
MW497.56 g/mol
LogP3.40
Rot. Bonds4

About tert-butyl 2-[(3S)-3-[(3S,5S)-5,6-dimethyl-3-(methylamino)-2-oxoazepan-1-yl]-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetate

tert-butyl 2-[(3S)-3-[(3S,5S)-5,6-dimethyl-3-(methylamino)-2-oxoazepan-1-yl]-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetate (PubChem CID 167170327) has the molecular formula C25H34F3N3O4 and a molecular weight of 497.56 g/mol. Its IUPAC name is tert-butyl 2-[(3S)-3-[(3S,5S)-5,6-dimethyl-3-(methylamino)-2-oxoazepan-1-yl]-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3S)-3-[(3S,5S)-5,6-dimethyl-3-(methylamino)-2-oxoazepan-1-yl]-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetate
PubChem CID167170327
Molecular FormulaC25H34F3N3O4
Molecular Weight497.56 g/mol
Exact Mass497.25
IUPAC Nametert-butyl 2-[(3S)-3-[(3S,5S)-5,6-dimethyl-3-(methylamino)-2-oxoazepan-1-yl]-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetate
SMILESCN[C@H]1C[C@H](C)C(C)CN([C@H]2Cc3ccc(C(F)(F)F)cc3N(CC(=O)OC(C)(C)C)C2=O)C1=O
InChIInChI=1S/C25H34F3N3O4/c1-14-9-18(29-6)22(33)30(12-15(14)2)20-10-16-7-8-17(25(26,27)28)11-19(16)31(23(20)34)13-21(32)35-24(3,4)5/h7-8,11,14-15,18,20,29H,9-10,12-13H2,1-6H3/t14-,15?,18-,20-/m0/s1
InChIKeyRDOURFONCCHFST-HYJYAKSQSA-N
XLogP3.40
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.56
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-[(3S)-3-[(3S,5S)-5,6-dimethyl-3-(methylamino)-2-oxoazepan-1-yl]-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3S)-3-[(3S,5S)-5,6-dimethyl-3-(methylamino)-2-oxoazepan-1-yl]-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetate?
The IUPAC name of tert-butyl 2-[(3S)-3-[(3S,5S)-5,6-dimethyl-3-(methylamino)-2-oxoazepan-1-yl]-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetate (CID 167170327) is tert-butyl 2-[(3S)-3-[(3S,5S)-5,6-dimethyl-3-(methylamino)-2-oxoazepan-1-yl]-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(3S)-3-[(3S,5S)-5,6-dimethyl-3-(methylamino)-2-oxoazepan-1-yl]-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[(3S)-3-[(3S,5S)-5,6-dimethyl-3-(methylamino)-2-oxoazepan-1-yl]-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetate is CN[C@H]1C[C@H](C)C(C)CN([C@H]2Cc3ccc(C(F)(F)F)cc3N(CC(=O)OC(C)(C)C)C2=O)C1=O.
What is the InChIKey of tert-butyl 2-[(3S)-3-[(3S,5S)-5,6-dimethyl-3-(methylamino)-2-oxoazepan-1-yl]-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetate?
The InChIKey is RDOURFONCCHFST-HYJYAKSQSA-N. The full InChI is InChI=1S/C25H34F3N3O4/c1-14-9-18(29-6)22(33)30(12-15(14)2)20-10-16-7-8-17(25(26,27)28)11-19(16)31(23(20)34)13-21(32)35-24(3,4)5/h7-8,11,14-15,18,20,29H,9-10,12-13H2,1-6H3/t14-,15?,18-,20-/m0/s1.
What are the key properties of tert-butyl 2-[(3S)-3-[(3S,5S)-5,6-dimethyl-3-(methylamino)-2-oxoazepan-1-yl]-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetate?
tert-butyl 2-[(3S)-3-[(3S,5S)-5,6-dimethyl-3-(methylamino)-2-oxoazepan-1-yl]-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetate has a molecular weight of 497.56 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3S)-3-[(3S,5S)-5,6-dimethyl-3-(methylamino)-2-oxoazepan-1-yl]-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetate is sourced from PubChem (CID 167170327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).