1-(2,6-dimethyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-8-yl)-4-[6-(trifluoromethyl)pyridazin-3-yl]pyridin-2-one

C24H22F3N5O — CID 66886358

IUPAC1-(2,6-dimethyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-8-yl)-4-[6-(trifluoromethyl)pyridazin-3-yl]pyridin-2-one
SMILESCN1CCCc2c(c3ccc(-n4ccc(-c5ccc(C(F)(F)F)nn5)cc4=O)cc3n2C)C1
InChIInChI=1S/C24H22F3N5O/c1-30-10-3-4-20-18(14-30)17-6-5-16(13-21(17)31(20)2)32-11-9-15(12-23(32)33)19-7-8-22(29-28-19)24(25,26)27/h5-9,11-13H,3-4,10,14H2,1-2H3
InChIKeyPPLIVOKTGDWVNL-UHFFFAOYSA-N
MW453.47 g/mol
LogP4.18
Rot. Bonds2

About 1-(2,6-dimethyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-8-yl)-4-[6-(trifluoromethyl)pyridazin-3-yl]pyridin-2-one

1-(2,6-dimethyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-8-yl)-4-[6-(trifluoromethyl)pyridazin-3-yl]pyridin-2-one (PubChem CID 66886358) has the molecular formula C24H22F3N5O and a molecular weight of 453.47 g/mol. Its IUPAC name is 1-(2,6-dimethyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-8-yl)-4-[6-(trifluoromethyl)pyridazin-3-yl]pyridin-2-one.

Molecular Properties

Compound Name1-(2,6-dimethyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-8-yl)-4-[6-(trifluoromethyl)pyridazin-3-yl]pyridin-2-one
PubChem CID66886358
Molecular FormulaC24H22F3N5O
Molecular Weight453.47 g/mol
Exact Mass453.18
IUPAC Name1-(2,6-dimethyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-8-yl)-4-[6-(trifluoromethyl)pyridazin-3-yl]pyridin-2-one
SMILESCN1CCCc2c(c3ccc(-n4ccc(-c5ccc(C(F)(F)F)nn5)cc4=O)cc3n2C)C1
InChIInChI=1S/C24H22F3N5O/c1-30-10-3-4-20-18(14-30)17-6-5-16(13-21(17)31(20)2)32-11-9-15(12-23(32)33)19-7-8-22(29-28-19)24(25,26)27/h5-9,11-13H,3-4,10,14H2,1-2H3
InChIKeyPPLIVOKTGDWVNL-UHFFFAOYSA-N
XLogP4.18
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

1-(6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-8-yl)-4-[6-(trifluoromethyl)pyridazin-3-yl]pyridin-2-one
CID 49868803
1-(6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,3-b]indol-8-yl)-4-[5-(trifluoromethyl)pyridin-2-yl]pyridin-2-one
CID 49869209
1-(5-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-7-yl)-4-(4-(trifluoromethyl)phenyl)pyridin-2(1H)-one
CID 44193792
1-(5-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-7-yl)-4-phenylpyridin-2(1H)-one
CID 44194383
1-(4-fluoro-3-(trifluoromethyl)phenyl)-9-(1-methyl-1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2(1H)-one
CID 51350684
1-(4-fluoro-3-methylphenyl)-9-(1-methyl-1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2(1H)-one
CID 51350918
1-(3,4-difluorophenyl)-9-(1-methyl-1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2(1H)-one
CID 51351035
1-(4-fluoro-2-(trifluoromethyl)phenyl)-9-(1-methyl-1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2(1H)-one
CID 51351158
1-(9-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-7-yl)-4-(4-(trifluoromethyl)phenyl)pyridin-2(1H)-one
CID 52941615
1-(2,9-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-7-yl)-4-(5-fluoropyridin-2-yl)pyridin-2(1H)-one
CID 52944068
1-(2,5-dimethyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-7-yl)-4-(4-fluorophenyl)pyridin-2(1H)-one
CID 52944997
9-(1-Methyl-4-pyrazolyl)-1-[1-(1-oxoprop-2-enyl)-2,3-dihydroindol-6-yl]-2-benzo[h][1,6]naphthyridinone
CID 71748056

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-8-yl)-4-[6-(trifluoromethyl)pyridazin-3-yl]pyridin-2-one?
The IUPAC name of 1-(2,6-dimethyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-8-yl)-4-[6-(trifluoromethyl)pyridazin-3-yl]pyridin-2-one (CID 66886358) is 1-(2,6-dimethyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-8-yl)-4-[6-(trifluoromethyl)pyridazin-3-yl]pyridin-2-one.
What is the SMILES notation for 1-(2,6-dimethyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-8-yl)-4-[6-(trifluoromethyl)pyridazin-3-yl]pyridin-2-one?
The canonical SMILES for 1-(2,6-dimethyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-8-yl)-4-[6-(trifluoromethyl)pyridazin-3-yl]pyridin-2-one is CN1CCCc2c(c3ccc(-n4ccc(-c5ccc(C(F)(F)F)nn5)cc4=O)cc3n2C)C1.
What is the InChIKey of 1-(2,6-dimethyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-8-yl)-4-[6-(trifluoromethyl)pyridazin-3-yl]pyridin-2-one?
The InChIKey is PPLIVOKTGDWVNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N5O/c1-30-10-3-4-20-18(14-30)17-6-5-16(13-21(17)31(20)2)32-11-9-15(12-23(32)33)19-7-8-22(29-28-19)24(25,26)27/h5-9,11-13H,3-4,10,14H2,1-2H3.
What are the key properties of 1-(2,6-dimethyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-8-yl)-4-[6-(trifluoromethyl)pyridazin-3-yl]pyridin-2-one?
1-(2,6-dimethyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-8-yl)-4-[6-(trifluoromethyl)pyridazin-3-yl]pyridin-2-one has a molecular weight of 453.47 g/mol, XLogP of 4.18, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-8-yl)-4-[6-(trifluoromethyl)pyridazin-3-yl]pyridin-2-one is sourced from PubChem (CID 66886358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).