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

C25H32F3N3O4 — CID 167170328

IUPACtert-butyl 2-[(3S)-3-[(6S)-3,4-dimethyl-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(C)CN([C@H]2Cc3ccc(C(F)(F)F)cc3N(CC(=O)OC(C)(C)C)C2=O)C1=O
InChIInChI=1S/C25H32F3N3O4/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/h7-8,11,18,20,29H,9-10,12-13H2,1-6H3/t18-,20-/m0/s1
InChIKeyFJIJMTLJWPHYAN-ICSRJNTNSA-N
MW495.54 g/mol
LogP3.46
Rot. Bonds4

About tert-butyl 2-[(3S)-3-[(6S)-3,4-dimethyl-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)-3,4-dimethyl-6-(methylamino)-7-oxo-5,6-dihydro-2H-azepin-1-yl]-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetate (PubChem CID 167170328) has the molecular formula C25H32F3N3O4 and a molecular weight of 495.54 g/mol. Its IUPAC name is tert-butyl 2-[(3S)-3-[(6S)-3,4-dimethyl-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)-3,4-dimethyl-6-(methylamino)-7-oxo-5,6-dihydro-2H-azepin-1-yl]-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetate
PubChem CID167170328
Molecular FormulaC25H32F3N3O4
Molecular Weight495.54 g/mol
Exact Mass495.23
IUPAC Nametert-butyl 2-[(3S)-3-[(6S)-3,4-dimethyl-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(C)CN([C@H]2Cc3ccc(C(F)(F)F)cc3N(CC(=O)OC(C)(C)C)C2=O)C1=O
InChIInChI=1S/C25H32F3N3O4/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/h7-8,11,18,20,29H,9-10,12-13H2,1-6H3/t18-,20-/m0/s1
InChIKeyFJIJMTLJWPHYAN-ICSRJNTNSA-N
XLogP3.46
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.54
LogP ≤ 53.46
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)-3,4-dimethyl-6-(methylamino)-7-oxo-5,6-dihydro-2H-azepin-1-yl]-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(3R)-1-(cyclopentylmethyl)-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-3-yl]carbamate
CID 178034394
tert-butyl 2-[(3S)-3-(but-3-enylamino)-7-iodo-2-oxo-3,4-dihydroquinolin-1-yl]acetate
CID 167170176
2-[[(2S)-2-[(6S)-3,4-dimethyl-6-(methylamino)-7-oxo-5,6-dihydro-2H-azepin-1-yl]-3-[4-(trifluoromethyl)phenyl]propanoyl]-methylamino]acetic acid
CID 171576096
1-ethyl-6-(trifluoromethyl)-3H-indol-2-one
CID 117206073
[(3R)-1-(cyclopentylmethyl)-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-3-yl]urea
CID 178034533
tert-butyl (10aS)-4-methyl-7-(trifluoromethyl)-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indole-2-carboxylate
CID 70005026
tert-butyl (4R,10aR)-4-methyl-7-(trifluoromethyl)-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indole-2-carboxylate
CID 69420196
methyl 2-(7-chloro-3-methyl-2-oxo-3,4-dihydroquinolin-1-yl)acetate
CID 143235824
tert-butyl 3-fluoro-2-oxo-5-(trifluoromethyl)-3H-indole-1-carboxylate
CID 135072984
tert-butyl 2-[3-(naphthalene-2-carbonylamino)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate
CID 14590302
tert-butyl N-[(3S)-1-[2-(methylamino)-2-oxoethyl]-2-oxo-3,4-dihydroquinolin-3-yl]carbamate
CID 22868948
methyl 2-(3-benzamido-2-oxo-3,4-dihydroquinolin-1-yl)acetate
CID 70129962

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3S)-3-[(6S)-3,4-dimethyl-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)-3,4-dimethyl-6-(methylamino)-7-oxo-5,6-dihydro-2H-azepin-1-yl]-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetate (CID 167170328) is tert-butyl 2-[(3S)-3-[(6S)-3,4-dimethyl-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)-3,4-dimethyl-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)-3,4-dimethyl-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(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)-3,4-dimethyl-6-(methylamino)-7-oxo-5,6-dihydro-2H-azepin-1-yl]-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetate?
The InChIKey is FJIJMTLJWPHYAN-ICSRJNTNSA-N. The full InChI is InChI=1S/C25H32F3N3O4/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/h7-8,11,18,20,29H,9-10,12-13H2,1-6H3/t18-,20-/m0/s1.
What are the key properties of tert-butyl 2-[(3S)-3-[(6S)-3,4-dimethyl-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)-3,4-dimethyl-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 495.54 g/mol, XLogP of 3.46, 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)-3,4-dimethyl-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 167170328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).