(3S)-3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-2-oxo-3-(2,2,2-trifluoroethyl)azepane-1-carboxylic acid

C23H26ClF3N6O4 — CID 91454739

About (3S)-3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-2-oxo-3-(2,2,2-trifluoroethyl)azepane-1-carboxylic acid

(3S)-3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-2-oxo-3-(2,2,2-trifluoroethyl)azepane-1-carboxylic acid (PubChem CID 91454739) has the molecular formula C23H26ClF3N6O4 and a molecular weight of 542.95 g/mol. Its IUPAC name is (3S)-3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-2-oxo-3-(2,2,2-trifluoroethyl)azepane-1-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-2-oxo-3-(2,2,2-trifluoroethyl)azepane-1-carboxylic acid
• PubChem CID: 91454739
• Molecular Formula: C23H26ClF3N6O4
• Molecular Weight: 542.95 g/mol
• Exact Mass: 542.17
• IUPAC Name: (3S)-3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-2-oxo-3-(2,2,2-trifluoroethyl)azepane-1-carboxylic acid
• SMILES: Nc1cc(N2CCN(C(=O)N[C@]3(CC(F)(F)F)CCCCN(C(=O)O)C3=O)CC2)c2ccc(Cl)cc2n1
• InChI: InChI=1S/C23H26ClF3N6O4/c24-14-3-4-15-16(11-14)29-18(28)12-17(15)31-7-9-32(10-8-31)20(35)30-22(13-23(25,26)27)5-1-2-6-33(19(22)34)21(36)37/h3-4,11-12H,1-2,5-10,13H2,(H2,28,29)(H,30,35)(H,36,37)/t22-/m0/s1
• InChIKey: SXDHTXHAGCGROL-QFIPXVFZSA-N
• XLogP: 3.68
• TPSA: 132.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.95
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-2-oxo-3-(2,2,2-trifluoroethyl)azepane-1-carboxylic acid?

The IUPAC name of (3S)-3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-2-oxo-3-(2,2,2-trifluoroethyl)azepane-1-carboxylic acid (CID 91454739) is (3S)-3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-2-oxo-3-(2,2,2-trifluoroethyl)azepane-1-carboxylic acid.

What is the SMILES notation for (3S)-3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-2-oxo-3-(2,2,2-trifluoroethyl)azepane-1-carboxylic acid?

The canonical SMILES for (3S)-3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-2-oxo-3-(2,2,2-trifluoroethyl)azepane-1-carboxylic acid is Nc1cc(N2CCN(C(=O)N[C@]3(CC(F)(F)F)CCCCN(C(=O)O)C3=O)CC2)c2ccc(Cl)cc2n1.

What is the InChIKey of (3S)-3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-2-oxo-3-(2,2,2-trifluoroethyl)azepane-1-carboxylic acid?

The InChIKey is SXDHTXHAGCGROL-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H26ClF3N6O4/c24-14-3-4-15-16(11-14)29-18(28)12-17(15)31-7-9-32(10-8-31)20(35)30-22(13-23(25,26)27)5-1-2-6-33(19(22)34)21(36)37/h3-4,11-12H,1-2,5-10,13H2,(H2,28,29)(H,30,35)(H,36,37)/t22-/m0/s1.

What are the key properties of (3S)-3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-2-oxo-3-(2,2,2-trifluoroethyl)azepane-1-carboxylic acid?

(3S)-3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-2-oxo-3-(2,2,2-trifluoroethyl)azepane-1-carboxylic acid has a molecular weight of 542.95 g/mol, XLogP of 3.68, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[4-(2-amino-7-chloroquinolin-4-yl)piperazine-1-carbonyl]amino]-2-oxo-3-(2,2,2-trifluoroethyl)azepane-1-carboxylic acid is sourced from PubChem (CID 91454739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).