2-[(7S)-4-methyl-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]acetic acid

C16H16F3N3O3 — CID 59731939

IUPAC2-[(7S)-4-methyl-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]acetic acid
SMILESCc1cc2c(c3cn[nH]c13)CN(CC(F)(F)F)C(=O)[C@H](CC(=O)O)C2
InChIInChI=1S/C16H16F3N3O3/c1-8-2-9-3-10(4-13(23)24)15(25)22(7-16(17,18)19)6-12(9)11-5-20-21-14(8)11/h2,5,10H,3-4,6-7H2,1H3,(H,20,21)(H,23,24)/t10-/m0/s1
InChIKeyCEZVQWPHCUJBED-JTQLQIEISA-N
MW355.32 g/mol
LogP2.41
Rot. Bonds3

About 2-[(7S)-4-methyl-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]acetic acid

2-[(7S)-4-methyl-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]acetic acid (PubChem CID 59731939) has the molecular formula C16H16F3N3O3 and a molecular weight of 355.32 g/mol. Its IUPAC name is 2-[(7S)-4-methyl-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]acetic acid.

Molecular Properties

Compound Name2-[(7S)-4-methyl-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]acetic acid
PubChem CID59731939
Molecular FormulaC16H16F3N3O3
Molecular Weight355.32 g/mol
Exact Mass355.11
IUPAC Name2-[(7S)-4-methyl-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]acetic acid
SMILESCc1cc2c(c3cn[nH]c13)CN(CC(F)(F)F)C(=O)[C@H](CC(=O)O)C2
InChIInChI=1S/C16H16F3N3O3/c1-8-2-9-3-10(4-13(23)24)15(25)22(7-16(17,18)19)6-12(9)11-5-20-21-14(8)11/h2,5,10H,3-4,6-7H2,1H3,(H,20,21)(H,23,24)/t10-/m0/s1
InChIKeyCEZVQWPHCUJBED-JTQLQIEISA-N
XLogP2.41
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(7S)-4-methyl-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]acetic acid?
The IUPAC name of 2-[(7S)-4-methyl-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]acetic acid (CID 59731939) is 2-[(7S)-4-methyl-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]acetic acid.
What is the SMILES notation for 2-[(7S)-4-methyl-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]acetic acid?
The canonical SMILES for 2-[(7S)-4-methyl-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]acetic acid is Cc1cc2c(c3cn[nH]c13)CN(CC(F)(F)F)C(=O)[C@H](CC(=O)O)C2.
What is the InChIKey of 2-[(7S)-4-methyl-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]acetic acid?
The InChIKey is CEZVQWPHCUJBED-JTQLQIEISA-N. The full InChI is InChI=1S/C16H16F3N3O3/c1-8-2-9-3-10(4-13(23)24)15(25)22(7-16(17,18)19)6-12(9)11-5-20-21-14(8)11/h2,5,10H,3-4,6-7H2,1H3,(H,20,21)(H,23,24)/t10-/m0/s1.
What are the key properties of 2-[(7S)-4-methyl-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]acetic acid?
2-[(7S)-4-methyl-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]acetic acid has a molecular weight of 355.32 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7S)-4-methyl-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]acetic acid is sourced from PubChem (CID 59731939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).