2-[(7S)-8-oxo-4-prop-1-en-2-yl-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetic acid

C18H18F3N3O3 — CID 59731938

IUPAC2-[(7S)-8-oxo-4-prop-1-en-2-yl-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetic acid
SMILESC=C(C)c1cc2c(c3cn[nH]c13)CN(CC(F)(F)F)C(=O)[C@H](CC(=O)O)C2
InChIInChI=1S/C18H18F3N3O3/c1-9(2)12-4-10-3-11(5-15(25)26)17(27)24(8-18(19,20)21)7-14(10)13-6-22-23-16(12)13/h4,6,11H,1,3,5,7-8H2,2H3,(H,22,23)(H,25,26)/t11-/m0/s1
InChIKeyXDIDDILYVHUFCC-NSHDSACASA-N
MW381.35 g/mol
LogP3.13
Rot. Bonds4

About 2-[(7S)-8-oxo-4-prop-1-en-2-yl-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetic acid

2-[(7S)-8-oxo-4-prop-1-en-2-yl-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetic acid (PubChem CID 59731938) has the molecular formula C18H18F3N3O3 and a molecular weight of 381.35 g/mol. Its IUPAC name is 2-[(7S)-8-oxo-4-prop-1-en-2-yl-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetic acid.

Molecular Properties

Compound Name2-[(7S)-8-oxo-4-prop-1-en-2-yl-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetic acid
PubChem CID59731938
Molecular FormulaC18H18F3N3O3
Molecular Weight381.35 g/mol
Exact Mass381.13
IUPAC Name2-[(7S)-8-oxo-4-prop-1-en-2-yl-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetic acid
SMILESC=C(C)c1cc2c(c3cn[nH]c13)CN(CC(F)(F)F)C(=O)[C@H](CC(=O)O)C2
InChIInChI=1S/C18H18F3N3O3/c1-9(2)12-4-10-3-11(5-15(25)26)17(27)24(8-18(19,20)21)7-14(10)13-6-22-23-16(12)13/h4,6,11H,1,3,5,7-8H2,2H3,(H,22,23)(H,25,26)/t11-/m0/s1
InChIKeyXDIDDILYVHUFCC-NSHDSACASA-N
XLogP3.13
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.35
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(7S)-8-oxo-4-prop-1-en-2-yl-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(7S)-8-oxo-4-prop-1-en-2-yl-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)-8-oxo-4-prop-1-en-2-yl-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetic acid (CID 59731938) is 2-[(7S)-8-oxo-4-prop-1-en-2-yl-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)-8-oxo-4-prop-1-en-2-yl-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)-8-oxo-4-prop-1-en-2-yl-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetic acid is C=C(C)c1cc2c(c3cn[nH]c13)CN(CC(F)(F)F)C(=O)[C@H](CC(=O)O)C2.
What is the InChIKey of 2-[(7S)-8-oxo-4-prop-1-en-2-yl-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetic acid?
The InChIKey is XDIDDILYVHUFCC-NSHDSACASA-N. The full InChI is InChI=1S/C18H18F3N3O3/c1-9(2)12-4-10-3-11(5-15(25)26)17(27)24(8-18(19,20)21)7-14(10)13-6-22-23-16(12)13/h4,6,11H,1,3,5,7-8H2,2H3,(H,22,23)(H,25,26)/t11-/m0/s1.
What are the key properties of 2-[(7S)-8-oxo-4-prop-1-en-2-yl-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetic acid?
2-[(7S)-8-oxo-4-prop-1-en-2-yl-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetic acid has a molecular weight of 381.35 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7S)-8-oxo-4-prop-1-en-2-yl-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetic acid is sourced from PubChem (CID 59731938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).