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

C20H22F3N3O4 — CID 167170243

IUPAC2-[(3S)-3-[(6S)-4-methyl-6-(methylamino)-7-oxo-5,6-dihydro-2H-azepin-1-yl]-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetic acid
SMILESCN[C@H]1CC(C)=CCN([C@H]2Cc3ccc(C(F)(F)F)cc3N(CC(=O)O)C2=O)C1=O
InChIInChI=1S/C20H22F3N3O4/c1-11-5-6-25(18(29)14(7-11)24-2)16-8-12-3-4-13(20(21,22)23)9-15(12)26(19(16)30)10-17(27)28/h3-5,9,14,16,24H,6-8,10H2,1-2H3,(H,27,28)/t14-,16-/m0/s1
InChIKeyYQNOFKOIAQYDPY-HOCLYGCPSA-N
MW425.41 g/mol
LogP1.81
Rot. Bonds4

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

2-[(3S)-3-[(6S)-4-methyl-6-(methylamino)-7-oxo-5,6-dihydro-2H-azepin-1-yl]-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetic acid (PubChem CID 167170243) has the molecular formula C20H22F3N3O4 and a molecular weight of 425.41 g/mol. Its IUPAC name is 2-[(3S)-3-[(6S)-4-methyl-6-(methylamino)-7-oxo-5,6-dihydro-2H-azepin-1-yl]-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-3-[(6S)-4-methyl-6-(methylamino)-7-oxo-5,6-dihydro-2H-azepin-1-yl]-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetic acid
PubChem CID167170243
Molecular FormulaC20H22F3N3O4
Molecular Weight425.41 g/mol
Exact Mass425.16
IUPAC Name2-[(3S)-3-[(6S)-4-methyl-6-(methylamino)-7-oxo-5,6-dihydro-2H-azepin-1-yl]-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetic acid
SMILESCN[C@H]1CC(C)=CCN([C@H]2Cc3ccc(C(F)(F)F)cc3N(CC(=O)O)C2=O)C1=O
InChIInChI=1S/C20H22F3N3O4/c1-11-5-6-25(18(29)14(7-11)24-2)16-8-12-3-4-13(20(21,22)23)9-15(12)26(19(16)30)10-17(27)28/h3-5,9,14,16,24H,6-8,10H2,1-2H3,(H,27,28)/t14-,16-/m0/s1
InChIKeyYQNOFKOIAQYDPY-HOCLYGCPSA-N
XLogP1.81
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.41
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(3S)-3-[(6S)-4-methyl-6-(methylamino)-7-oxo-5,6-dihydro-2H-azepin-1-yl]-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[(6S)-4-methyl-6-(methylamino)-7-oxo-5,6-dihydro-2H-azepin-1-yl]-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetic acid?
The IUPAC name of 2-[(3S)-3-[(6S)-4-methyl-6-(methylamino)-7-oxo-5,6-dihydro-2H-azepin-1-yl]-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetic acid (CID 167170243) is 2-[(3S)-3-[(6S)-4-methyl-6-(methylamino)-7-oxo-5,6-dihydro-2H-azepin-1-yl]-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-3-[(6S)-4-methyl-6-(methylamino)-7-oxo-5,6-dihydro-2H-azepin-1-yl]-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetic acid?
The canonical SMILES for 2-[(3S)-3-[(6S)-4-methyl-6-(methylamino)-7-oxo-5,6-dihydro-2H-azepin-1-yl]-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetic acid is CN[C@H]1CC(C)=CCN([C@H]2Cc3ccc(C(F)(F)F)cc3N(CC(=O)O)C2=O)C1=O.
What is the InChIKey of 2-[(3S)-3-[(6S)-4-methyl-6-(methylamino)-7-oxo-5,6-dihydro-2H-azepin-1-yl]-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetic acid?
The InChIKey is YQNOFKOIAQYDPY-HOCLYGCPSA-N. The full InChI is InChI=1S/C20H22F3N3O4/c1-11-5-6-25(18(29)14(7-11)24-2)16-8-12-3-4-13(20(21,22)23)9-15(12)26(19(16)30)10-17(27)28/h3-5,9,14,16,24H,6-8,10H2,1-2H3,(H,27,28)/t14-,16-/m0/s1.
What are the key properties of 2-[(3S)-3-[(6S)-4-methyl-6-(methylamino)-7-oxo-5,6-dihydro-2H-azepin-1-yl]-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetic acid?
2-[(3S)-3-[(6S)-4-methyl-6-(methylamino)-7-oxo-5,6-dihydro-2H-azepin-1-yl]-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetic acid has a molecular weight of 425.41 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[(6S)-4-methyl-6-(methylamino)-7-oxo-5,6-dihydro-2H-azepin-1-yl]-2-oxo-7-(trifluoromethyl)-3,4-dihydroquinolin-1-yl]acetic acid is sourced from PubChem (CID 167170243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).