1-(3-chloro-5,6,8,9-tetrahydropyrazino[2,3-d]azepin-7-yl)-2,2,2-trifluoroethanone

C10H9ClF3N3O — CID 130764955

IUPAC1-(3-chloro-5,6,8,9-tetrahydropyrazino[2,3-d]azepin-7-yl)-2,2,2-trifluoroethanone
SMILESO=C(N1CCc2ncc(Cl)nc2CC1)C(F)(F)F
InChIInChI=1S/C10H9ClF3N3O/c11-8-5-15-6-1-3-17(4-2-7(6)16-8)9(18)10(12,13)14/h5H,1-4H2
InChIKeyBXGGQNXFXLCRBH-UHFFFAOYSA-N
MW279.65 g/mol
LogP1.62
Rot. Bonds

About 1-(3-chloro-5,6,8,9-tetrahydropyrazino[2,3-d]azepin-7-yl)-2,2,2-trifluoroethanone

1-(3-chloro-5,6,8,9-tetrahydropyrazino[2,3-d]azepin-7-yl)-2,2,2-trifluoroethanone (PubChem CID 130764955) has the molecular formula C10H9ClF3N3O and a molecular weight of 279.65 g/mol. Its IUPAC name is 1-(3-chloro-5,6,8,9-tetrahydropyrazino[2,3-d]azepin-7-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(3-chloro-5,6,8,9-tetrahydropyrazino[2,3-d]azepin-7-yl)-2,2,2-trifluoroethanone
PubChem CID130764955
Molecular FormulaC10H9ClF3N3O
Molecular Weight279.65 g/mol
Exact Mass279.04
IUPAC Name1-(3-chloro-5,6,8,9-tetrahydropyrazino[2,3-d]azepin-7-yl)-2,2,2-trifluoroethanone
SMILESO=C(N1CCc2ncc(Cl)nc2CC1)C(F)(F)F
InChIInChI=1S/C10H9ClF3N3O/c11-8-5-15-6-1-3-17(4-2-7(6)16-8)9(18)10(12,13)14/h5H,1-4H2
InChIKeyBXGGQNXFXLCRBH-UHFFFAOYSA-N
XLogP1.62
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.65
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(3-chloro-5,6,8,9-tetrahydropyrazino[2,3-d]azepin-7-yl)-2,2,2-trifluoroethanone with MolForge

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Related Compounds

6-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 83967781
2,2,2-trifluoro-1-[4-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl)piperidin-1-yl]ethanone
CID 110712795
1-(6-chloro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone
CID 161249752
1-(3-amino-2-methoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)-2,2,2-trifluoroethanone
CID 130229346
1-(7-chloro-6-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2,2,2-trifluoroethanone
CID 58757109
2-(4-chlorophenyl)-2,2-difluoro-1-(2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)ethanone
CID 154834070
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
CID 615216
3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylic acid
CID 174750188
1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-2,2,2-trifluoroethanone
CID 19295103
1-[7-chloro-6-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
CID 168888895
ethane;2,2,2-trifluoro-1-(7-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 143691363
1-(7-bromo-5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
CID 130119745

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-5,6,8,9-tetrahydropyrazino[2,3-d]azepin-7-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(3-chloro-5,6,8,9-tetrahydropyrazino[2,3-d]azepin-7-yl)-2,2,2-trifluoroethanone (CID 130764955) is 1-(3-chloro-5,6,8,9-tetrahydropyrazino[2,3-d]azepin-7-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(3-chloro-5,6,8,9-tetrahydropyrazino[2,3-d]azepin-7-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(3-chloro-5,6,8,9-tetrahydropyrazino[2,3-d]azepin-7-yl)-2,2,2-trifluoroethanone is O=C(N1CCc2ncc(Cl)nc2CC1)C(F)(F)F.
What is the InChIKey of 1-(3-chloro-5,6,8,9-tetrahydropyrazino[2,3-d]azepin-7-yl)-2,2,2-trifluoroethanone?
The InChIKey is BXGGQNXFXLCRBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF3N3O/c11-8-5-15-6-1-3-17(4-2-7(6)16-8)9(18)10(12,13)14/h5H,1-4H2.
What are the key properties of 1-(3-chloro-5,6,8,9-tetrahydropyrazino[2,3-d]azepin-7-yl)-2,2,2-trifluoroethanone?
1-(3-chloro-5,6,8,9-tetrahydropyrazino[2,3-d]azepin-7-yl)-2,2,2-trifluoroethanone has a molecular weight of 279.65 g/mol, XLogP of 1.62, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-5,6,8,9-tetrahydropyrazino[2,3-d]azepin-7-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 130764955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).