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

C17H18F3N3O3 — CID 59731899

IUPAC2-[(7S)-4-ethyl-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetic acid
SMILESCCc1cc2c(c3cn[nH]c13)CN(CC(F)(F)F)C(=O)[C@H](CC(=O)O)C2
InChIInChI=1S/C17H18F3N3O3/c1-2-9-3-10-4-11(5-14(24)25)16(26)23(8-17(18,19)20)7-13(10)12-6-21-22-15(9)12/h3,6,11H,2,4-5,7-8H2,1H3,(H,21,22)(H,24,25)/t11-/m0/s1
InChIKeyVHGWIYHMXFPQMN-NSHDSACASA-N
MW369.34 g/mol
LogP2.66
Rot. Bonds4

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

2-[(7S)-4-ethyl-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetic acid (PubChem CID 59731899) has the molecular formula C17H18F3N3O3 and a molecular weight of 369.34 g/mol. Its IUPAC name is 2-[(7S)-4-ethyl-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetic acid.

Molecular Properties

Compound Name2-[(7S)-4-ethyl-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetic acid
PubChem CID59731899
Molecular FormulaC17H18F3N3O3
Molecular Weight369.34 g/mol
Exact Mass369.13
IUPAC Name2-[(7S)-4-ethyl-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetic acid
SMILESCCc1cc2c(c3cn[nH]c13)CN(CC(F)(F)F)C(=O)[C@H](CC(=O)O)C2
InChIInChI=1S/C17H18F3N3O3/c1-2-9-3-10-4-11(5-14(24)25)16(26)23(8-17(18,19)20)7-13(10)12-6-21-22-15(9)12/h3,6,11H,2,4-5,7-8H2,1H3,(H,21,22)(H,24,25)/t11-/m0/s1
InChIKeyVHGWIYHMXFPQMN-NSHDSACASA-N
XLogP2.66
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.34
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(7S)-4-ethyl-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetic acid?
The IUPAC name of 2-[(7S)-4-ethyl-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetic acid (CID 59731899) is 2-[(7S)-4-ethyl-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetic acid.
What is the SMILES notation for 2-[(7S)-4-ethyl-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetic acid?
The canonical SMILES for 2-[(7S)-4-ethyl-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetic acid is CCc1cc2c(c3cn[nH]c13)CN(CC(F)(F)F)C(=O)[C@H](CC(=O)O)C2.
What is the InChIKey of 2-[(7S)-4-ethyl-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetic acid?
The InChIKey is VHGWIYHMXFPQMN-NSHDSACASA-N. The full InChI is InChI=1S/C17H18F3N3O3/c1-2-9-3-10-4-11(5-14(24)25)16(26)23(8-17(18,19)20)7-13(10)12-6-21-22-15(9)12/h3,6,11H,2,4-5,7-8H2,1H3,(H,21,22)(H,24,25)/t11-/m0/s1.
What are the key properties of 2-[(7S)-4-ethyl-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetic acid?
2-[(7S)-4-ethyl-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetic acid has a molecular weight of 369.34 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7S)-4-ethyl-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetic acid is sourced from PubChem (CID 59731899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).