tert-butyl 2-[(3S)-3-[(6S)-3-methyl-6-(methylamino)-7-oxo-5,6-dihydro-2H-azepin-1-yl]-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetate

C24H30F3N3O4 — CID 167170128

IUPACtert-butyl 2-[(3S)-3-[(6S)-3-methyl-6-(methylamino)-7-oxo-5,6-dihydro-2H-azepin-1-yl]-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetate
SMILESCN[C@H]1CC=C(C)CN([C@H]2Cc3ccc(C(F)(F)F)cc3N(CC(=O)OC(C)(C)C)C2=O)C1=O
InChIInChI=1S/C24H30F3N3O4/c1-14-6-9-17(28-5)21(32)29(12-14)19-10-15-7-8-16(24(25,26)27)11-18(15)30(22(19)33)13-20(31)34-23(2,3)4/h6-8,11,17,19,28H,9-10,12-13H2,1-5H3/t17-,19-/m0/s1
InChIKeyINMQCTPBTSXLHO-HKUYNNGSSA-N
MW481.52 g/mol
LogP3.07
Rot. Bonds4

About tert-butyl 2-[(3S)-3-[(6S)-3-methyl-6-(methylamino)-7-oxo-5,6-dihydro-2H-azepin-1-yl]-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetate

tert-butyl 2-[(3S)-3-[(6S)-3-methyl-6-(methylamino)-7-oxo-5,6-dihydro-2H-azepin-1-yl]-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetate (PubChem CID 167170128) has the molecular formula C24H30F3N3O4 and a molecular weight of 481.52 g/mol. Its IUPAC name is tert-butyl 2-[(3S)-3-[(6S)-3-methyl-6-(methylamino)-7-oxo-5,6-dihydro-2H-azepin-1-yl]-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3S)-3-[(6S)-3-methyl-6-(methylamino)-7-oxo-5,6-dihydro-2H-azepin-1-yl]-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetate
PubChem CID167170128
Molecular FormulaC24H30F3N3O4
Molecular Weight481.52 g/mol
Exact Mass481.22
IUPAC Nametert-butyl 2-[(3S)-3-[(6S)-3-methyl-6-(methylamino)-7-oxo-5,6-dihydro-2H-azepin-1-yl]-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetate
SMILESCN[C@H]1CC=C(C)CN([C@H]2Cc3ccc(C(F)(F)F)cc3N(CC(=O)OC(C)(C)C)C2=O)C1=O
InChIInChI=1S/C24H30F3N3O4/c1-14-6-9-17(28-5)21(32)29(12-14)19-10-15-7-8-16(24(25,26)27)11-18(15)30(22(19)33)13-20(31)34-23(2,3)4/h6-8,11,17,19,28H,9-10,12-13H2,1-5H3/t17-,19-/m0/s1
InChIKeyINMQCTPBTSXLHO-HKUYNNGSSA-N
XLogP3.07
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.52
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl 2-[(3S)-3-[(6S)-3-methyl-6-(methylamino)-7-oxo-5,6-dihydro-2H-azepin-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-[(6S)-3-methyl-6-(methylamino)-7-oxo-5,6-dihydro-2H-azepin-1-yl]-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetate?
The IUPAC name of tert-butyl 2-[(3S)-3-[(6S)-3-methyl-6-(methylamino)-7-oxo-5,6-dihydro-2H-azepin-1-yl]-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetate (CID 167170128) is tert-butyl 2-[(3S)-3-[(6S)-3-methyl-6-(methylamino)-7-oxo-5,6-dihydro-2H-azepin-1-yl]-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(3S)-3-[(6S)-3-methyl-6-(methylamino)-7-oxo-5,6-dihydro-2H-azepin-1-yl]-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[(3S)-3-[(6S)-3-methyl-6-(methylamino)-7-oxo-5,6-dihydro-2H-azepin-1-yl]-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetate is CN[C@H]1CC=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-[(6S)-3-methyl-6-(methylamino)-7-oxo-5,6-dihydro-2H-azepin-1-yl]-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetate?
The InChIKey is INMQCTPBTSXLHO-HKUYNNGSSA-N. The full InChI is InChI=1S/C24H30F3N3O4/c1-14-6-9-17(28-5)21(32)29(12-14)19-10-15-7-8-16(24(25,26)27)11-18(15)30(22(19)33)13-20(31)34-23(2,3)4/h6-8,11,17,19,28H,9-10,12-13H2,1-5H3/t17-,19-/m0/s1.
What are the key properties of tert-butyl 2-[(3S)-3-[(6S)-3-methyl-6-(methylamino)-7-oxo-5,6-dihydro-2H-azepin-1-yl]-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetate?
tert-butyl 2-[(3S)-3-[(6S)-3-methyl-6-(methylamino)-7-oxo-5,6-dihydro-2H-azepin-1-yl]-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetate has a molecular weight of 481.52 g/mol, XLogP of 3.07, 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-[(6S)-3-methyl-6-(methylamino)-7-oxo-5,6-dihydro-2H-azepin-1-yl]-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetate is sourced from PubChem (CID 167170128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).