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

C18H20F3N3O3 — CID 59731921

IUPACmethyl 2-[(7S)-4-ethyl-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetate
SMILESCCc1cc2c(c3cn[nH]c13)CN(CC(F)(F)F)C(=O)[C@H](CC(=O)OC)C2
InChIInChI=1S/C18H20F3N3O3/c1-3-10-4-11-5-12(6-15(25)27-2)17(26)24(9-18(19,20)21)8-14(11)13-7-22-23-16(10)13/h4,7,12H,3,5-6,8-9H2,1-2H3,(H,22,23)/t12-/m0/s1
InChIKeyMEOOLMDQDDUHRY-LBPRGKRZSA-N
MW383.37 g/mol
LogP2.75
Rot. Bonds4

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

methyl 2-[(7S)-4-ethyl-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetate (PubChem CID 59731921) has the molecular formula C18H20F3N3O3 and a molecular weight of 383.37 g/mol. Its IUPAC name is methyl 2-[(7S)-4-ethyl-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(7S)-4-ethyl-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetate
PubChem CID59731921
Molecular FormulaC18H20F3N3O3
Molecular Weight383.37 g/mol
Exact Mass383.15
IUPAC Namemethyl 2-[(7S)-4-ethyl-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetate
SMILESCCc1cc2c(c3cn[nH]c13)CN(CC(F)(F)F)C(=O)[C@H](CC(=O)OC)C2
InChIInChI=1S/C18H20F3N3O3/c1-3-10-4-11-5-12(6-15(25)27-2)17(26)24(9-18(19,20)21)8-14(11)13-7-22-23-16(10)13/h4,7,12H,3,5-6,8-9H2,1-2H3,(H,22,23)/t12-/m0/s1
InChIKeyMEOOLMDQDDUHRY-LBPRGKRZSA-N
XLogP2.75
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.37
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[(7S)-4-ethyl-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-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-ethyl-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetate?
The IUPAC name of methyl 2-[(7S)-4-ethyl-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetate (CID 59731921) is methyl 2-[(7S)-4-ethyl-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetate.
What is the SMILES notation for methyl 2-[(7S)-4-ethyl-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetate?
The canonical SMILES for methyl 2-[(7S)-4-ethyl-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetate is CCc1cc2c(c3cn[nH]c13)CN(CC(F)(F)F)C(=O)[C@H](CC(=O)OC)C2.
What is the InChIKey of methyl 2-[(7S)-4-ethyl-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetate?
The InChIKey is MEOOLMDQDDUHRY-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H20F3N3O3/c1-3-10-4-11-5-12(6-15(25)27-2)17(26)24(9-18(19,20)21)8-14(11)13-7-22-23-16(10)13/h4,7,12H,3,5-6,8-9H2,1-2H3,(H,22,23)/t12-/m0/s1.
What are the key properties of methyl 2-[(7S)-4-ethyl-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetate?
methyl 2-[(7S)-4-ethyl-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetate has a molecular weight of 383.37 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(7S)-4-ethyl-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetate is sourced from PubChem (CID 59731921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).