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

C19H22F3N3O3 — CID 59732016

IUPACmethyl 2-[(7S)-8-oxo-4-propan-2-yl-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetate
SMILESCOC(=O)C[C@@H]1Cc2cc(C(C)C)c3[nH]ncc3c2CN(CC(F)(F)F)C1=O
InChIInChI=1S/C19H22F3N3O3/c1-10(2)13-5-11-4-12(6-16(26)28-3)18(27)25(9-19(20,21)22)8-15(11)14-7-23-24-17(13)14/h5,7,10,12H,4,6,8-9H2,1-3H3,(H,23,24)/t12-/m0/s1
InChIKeyVNMZCBNMDSATOT-LBPRGKRZSA-N
MW397.40 g/mol
LogP3.31
Rot. Bonds4

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

methyl 2-[(7S)-8-oxo-4-propan-2-yl-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetate (PubChem CID 59732016) has the molecular formula C19H22F3N3O3 and a molecular weight of 397.40 g/mol. Its IUPAC name is methyl 2-[(7S)-8-oxo-4-propan-2-yl-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(7S)-8-oxo-4-propan-2-yl-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetate
PubChem CID59732016
Molecular FormulaC19H22F3N3O3
Molecular Weight397.40 g/mol
Exact Mass397.16
IUPAC Namemethyl 2-[(7S)-8-oxo-4-propan-2-yl-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetate
SMILESCOC(=O)C[C@@H]1Cc2cc(C(C)C)c3[nH]ncc3c2CN(CC(F)(F)F)C1=O
InChIInChI=1S/C19H22F3N3O3/c1-10(2)13-5-11-4-12(6-16(26)28-3)18(27)25(9-19(20,21)22)8-15(11)14-7-23-24-17(13)14/h5,7,10,12H,4,6,8-9H2,1-3H3,(H,23,24)/t12-/m0/s1
InChIKeyVNMZCBNMDSATOT-LBPRGKRZSA-N
XLogP3.31
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.40
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[(7S)-8-oxo-4-propan-2-yl-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)-8-oxo-4-propan-2-yl-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)-8-oxo-4-propan-2-yl-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetate (CID 59732016) is methyl 2-[(7S)-8-oxo-4-propan-2-yl-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)-8-oxo-4-propan-2-yl-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)-8-oxo-4-propan-2-yl-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetate is COC(=O)C[C@@H]1Cc2cc(C(C)C)c3[nH]ncc3c2CN(CC(F)(F)F)C1=O.
What is the InChIKey of methyl 2-[(7S)-8-oxo-4-propan-2-yl-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetate?
The InChIKey is VNMZCBNMDSATOT-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H22F3N3O3/c1-10(2)13-5-11-4-12(6-16(26)28-3)18(27)25(9-19(20,21)22)8-15(11)14-7-23-24-17(13)14/h5,7,10,12H,4,6,8-9H2,1-3H3,(H,23,24)/t12-/m0/s1.
What are the key properties of methyl 2-[(7S)-8-oxo-4-propan-2-yl-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetate?
methyl 2-[(7S)-8-oxo-4-propan-2-yl-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetate has a molecular weight of 397.40 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(7S)-8-oxo-4-propan-2-yl-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetate is sourced from PubChem (CID 59732016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).