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

C15H13BrF3N3O3 — CID 59731968

IUPAC2-[(7S)-4-bromo-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetic acid
SMILESO=C(O)C[C@@H]1Cc2cc(Br)c3[nH]ncc3c2CN(CC(F)(F)F)C1=O
InChIInChI=1S/C15H13BrF3N3O3/c16-11-2-7-1-8(3-12(23)24)14(25)22(6-15(17,18)19)5-10(7)9-4-20-21-13(9)11/h2,4,8H,1,3,5-6H2,(H,20,21)(H,23,24)/t8-/m0/s1
InChIKeyPMPQNANYCFJYHI-QMMMGPOBSA-N
MW420.19 g/mol
LogP2.86
Rot. Bonds3

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

2-[(7S)-4-bromo-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetic acid (PubChem CID 59731968) has the molecular formula C15H13BrF3N3O3 and a molecular weight of 420.19 g/mol. Its IUPAC name is 2-[(7S)-4-bromo-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-bromo-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetic acid
PubChem CID59731968
Molecular FormulaC15H13BrF3N3O3
Molecular Weight420.19 g/mol
Exact Mass419.01
IUPAC Name2-[(7S)-4-bromo-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetic acid
SMILESO=C(O)C[C@@H]1Cc2cc(Br)c3[nH]ncc3c2CN(CC(F)(F)F)C1=O
InChIInChI=1S/C15H13BrF3N3O3/c16-11-2-7-1-8(3-12(23)24)14(25)22(6-15(17,18)19)5-10(7)9-4-20-21-13(9)11/h2,4,8H,1,3,5-6H2,(H,20,21)(H,23,24)/t8-/m0/s1
InChIKeyPMPQNANYCFJYHI-QMMMGPOBSA-N
XLogP2.86
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.19
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(7S)-4-bromo-8-oxo-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)-4-bromo-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-bromo-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetic acid (CID 59731968) is 2-[(7S)-4-bromo-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-bromo-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-bromo-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetic acid is O=C(O)C[C@@H]1Cc2cc(Br)c3[nH]ncc3c2CN(CC(F)(F)F)C1=O.
What is the InChIKey of 2-[(7S)-4-bromo-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetic acid?
The InChIKey is PMPQNANYCFJYHI-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H13BrF3N3O3/c16-11-2-7-1-8(3-12(23)24)14(25)22(6-15(17,18)19)5-10(7)9-4-20-21-13(9)11/h2,4,8H,1,3,5-6H2,(H,20,21)(H,23,24)/t8-/m0/s1.
What are the key properties of 2-[(7S)-4-bromo-8-oxo-9-(2,2,2-trifluoroethyl)-3,6,7,10-tetrahydropyrazolo[3,4-i][2]benzazepin-7-yl]acetic acid?
2-[(7S)-4-bromo-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 420.19 g/mol, XLogP of 2.86, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7S)-4-bromo-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 59731968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).