2,2,2-Trifluoro-1-(6,7,9,10-tetrahydro-6,10-methano-8H-pyrazino[2,3-h][3]benzazepin-8-yl)ethanone

C15H12F3N3O — CID 11483621

IUPAC2,2,2-trifluoro-1-(5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaen-14-yl)ethanone
SMILESC1C2CN(CC1C3=CC4=NC=CN=C4C=C23)C(=O)C(F)(F)F
InChIInChI=1S/C15H12F3N3O/c16-15(17,18)14(22)21-6-8-3-9(7-21)11-5-13-12(4-10(8)11)19-1-2-20-13/h1-2,4-5,8-9H,3,6-7H2
InChIKeyXDLHBWIAJAKYKF-UHFFFAOYSA-N
MW307.27 g/mol
LogP1.80
Rot. Bonds

About 2,2,2-Trifluoro-1-(6,7,9,10-tetrahydro-6,10-methano-8H-pyrazino[2,3-h][3]benzazepin-8-yl)ethanone

2,2,2-Trifluoro-1-(6,7,9,10-tetrahydro-6,10-methano-8H-pyrazino[2,3-h][3]benzazepin-8-yl)ethanone (PubChem CID 11483621) has the molecular formula C15H12F3N3O and a molecular weight of 307.27 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaen-14-yl)ethanone.

Molecular Properties

Compound Name2,2,2-Trifluoro-1-(6,7,9,10-tetrahydro-6,10-methano-8H-pyrazino[2,3-h][3]benzazepin-8-yl)ethanone
PubChem CID11483621
Molecular FormulaC15H12F3N3O
Molecular Weight307.27 g/mol
Exact Mass307.09
IUPAC Name2,2,2-trifluoro-1-(5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaen-14-yl)ethanone
SMILESC1C2CN(CC1C3=CC4=NC=CN=C4C=C23)C(=O)C(F)(F)F
InChIInChI=1S/C15H12F3N3O/c16-15(17,18)14(22)21-6-8-3-9(7-21)11-5-13-12(4-10(8)11)19-1-2-20-13/h1-2,4-5,8-9H,3,6-7H2
InChIKeyXDLHBWIAJAKYKF-UHFFFAOYSA-N
XLogP1.80
TPSA46.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms22
Complexity441

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2,2,2-Trifluoro-1-(6,7,9,10-tetrahydro-6,10-methano-8H-pyrazino[2,3-h][3]benzazepin-8-yl)ethanone with MolForge

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Related Compounds

Varenicline
CID 5310966
5,8,14-Triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene
CID 170361
2-phenyl-7,8,9,10-tetrahydro-6H-6,10-methanoazepino[4,5-g]quinoxaline
CID 44404414
Varenicline hydrochloride
CID 50878597
(1R,12S)-5,8-diaza-14-azoniatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene
CID 25323014
Varenicline-d4 Dihydrochloride (Major)
CID 45263226
2,2,2-Trifluoro-1-(6,7,9,10-tetrahydro-8H-6,10-methanoazepino(4,5-g)quinoxalin-8-yl)ethan-1-one
CID 11243717
N-Nitroso Varenicline
CID 163880833
CP 526555 hydrochloride
CID 60145943
(1R,12S)-6-(difluoromethyl)-5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaene
CID 117778265
N-formylvarenicline
CID 29980534
N-[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)quinolin-8-yl]acetamide
CID 134850035

Frequently Asked Questions

What is the IUPAC name of 2,2,2-Trifluoro-1-(6,7,9,10-tetrahydro-6,10-methano-8H-pyrazino[2,3-h][3]benzazepin-8-yl)ethanone?
The IUPAC name of 2,2,2-Trifluoro-1-(6,7,9,10-tetrahydro-6,10-methano-8H-pyrazino[2,3-h][3]benzazepin-8-yl)ethanone (CID 11483621) is 2,2,2-trifluoro-1-(5,8,14-triazatetracyclo[10.3.1.02,11.04,9]hexadeca-2,4,6,8,10-pentaen-14-yl)ethanone.
What is the SMILES notation for 2,2,2-Trifluoro-1-(6,7,9,10-tetrahydro-6,10-methano-8H-pyrazino[2,3-h][3]benzazepin-8-yl)ethanone?
The canonical SMILES for 2,2,2-Trifluoro-1-(6,7,9,10-tetrahydro-6,10-methano-8H-pyrazino[2,3-h][3]benzazepin-8-yl)ethanone is C1C2CN(CC1C3=CC4=NC=CN=C4C=C23)C(=O)C(F)(F)F.
What is the InChIKey of 2,2,2-Trifluoro-1-(6,7,9,10-tetrahydro-6,10-methano-8H-pyrazino[2,3-h][3]benzazepin-8-yl)ethanone?
The InChIKey is XDLHBWIAJAKYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N3O/c16-15(17,18)14(22)21-6-8-3-9(7-21)11-5-13-12(4-10(8)11)19-1-2-20-13/h1-2,4-5,8-9H,3,6-7H2.
What are the key properties of 2,2,2-Trifluoro-1-(6,7,9,10-tetrahydro-6,10-methano-8H-pyrazino[2,3-h][3]benzazepin-8-yl)ethanone?
2,2,2-Trifluoro-1-(6,7,9,10-tetrahydro-6,10-methano-8H-pyrazino[2,3-h][3]benzazepin-8-yl)ethanone has a molecular weight of 307.27 g/mol, XLogP of 1.80, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-Trifluoro-1-(6,7,9,10-tetrahydro-6,10-methano-8H-pyrazino[2,3-h][3]benzazepin-8-yl)ethanone is sourced from PubChem (CID 11483621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).