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

C17H18F3N3O3 — CID 59731895

IUPACmethyl 2-[(7S)-4-methyl-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]acetate
SMILESCOC(=O)C[C@@H]1Cc2cc(C)c3[nH]ncc3c2CN(CC(F)(F)F)C1=O
InChIInChI=1S/C17H18F3N3O3/c1-9-3-10-4-11(5-14(24)26-2)16(25)23(8-17(18,19)20)7-13(10)12-6-21-22-15(9)12/h3,6,11H,4-5,7-8H2,1-2H3,(H,21,22)/t11-/m0/s1
InChIKeyHQWDZGQVAPUAKS-NSHDSACASA-N
MW369.34 g/mol
LogP2.50
Rot. Bonds3

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

methyl 2-[(7S)-4-methyl-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]acetate (PubChem CID 59731895) has the molecular formula C17H18F3N3O3 and a molecular weight of 369.34 g/mol. Its IUPAC name is methyl 2-[(7S)-4-methyl-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(7S)-4-methyl-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]acetate
PubChem CID59731895
Molecular FormulaC17H18F3N3O3
Molecular Weight369.34 g/mol
Exact Mass369.13
IUPAC Namemethyl 2-[(7S)-4-methyl-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]acetate
SMILESCOC(=O)C[C@@H]1Cc2cc(C)c3[nH]ncc3c2CN(CC(F)(F)F)C1=O
InChIInChI=1S/C17H18F3N3O3/c1-9-3-10-4-11(5-14(24)26-2)16(25)23(8-17(18,19)20)7-13(10)12-6-21-22-15(9)12/h3,6,11H,4-5,7-8H2,1-2H3,(H,21,22)/t11-/m0/s1
InChIKeyHQWDZGQVAPUAKS-NSHDSACASA-N
XLogP2.50
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.34
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[(7S)-4-methyl-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(7S)-4-methyl-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]acetate?
The IUPAC name of methyl 2-[(7S)-4-methyl-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]acetate (CID 59731895) is methyl 2-[(7S)-4-methyl-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]acetate.
What is the SMILES notation for methyl 2-[(7S)-4-methyl-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]acetate?
The canonical SMILES for methyl 2-[(7S)-4-methyl-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]acetate is COC(=O)C[C@@H]1Cc2cc(C)c3[nH]ncc3c2CN(CC(F)(F)F)C1=O.
What is the InChIKey of methyl 2-[(7S)-4-methyl-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]acetate?
The InChIKey is HQWDZGQVAPUAKS-NSHDSACASA-N. The full InChI is InChI=1S/C17H18F3N3O3/c1-9-3-10-4-11(5-14(24)26-2)16(25)23(8-17(18,19)20)7-13(10)12-6-21-22-15(9)12/h3,6,11H,4-5,7-8H2,1-2H3,(H,21,22)/t11-/m0/s1.
What are the key properties of methyl 2-[(7S)-4-methyl-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]acetate?
methyl 2-[(7S)-4-methyl-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]acetate has a molecular weight of 369.34 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(7S)-4-methyl-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[5,4-i][2]benzazepin-7-yl]acetate is sourced from PubChem (CID 59731895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).