1-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-pyridazin-4-ylethanone

C28H26F5N3O — CID 122676205

IUPAC1-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-pyridazin-4-ylethanone
SMILESCC(F)(c1ccc2c(c1)CC[C@H]1N(C(=O)Cc3ccnnc3)CC[C@@]21Cc1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C28H26F5N3O/c1-26(30,28(31,32)33)21-5-8-23-20(15-21)4-9-24-27(23,16-18-2-6-22(29)7-3-18)11-13-36(24)25(37)14-19-10-12-34-35-17-19/h2-3,5-8,10,12,15,17,24H,4,9,11,13-14,16H2,1H3/t24-,26?,27-/m1/s1
InChIKeyKNUABWLKKBLHHT-FXQIWMCUSA-N
MW515.53 g/mol
LogP5.63
Rot. Bonds5

About 1-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-pyridazin-4-ylethanone

1-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-pyridazin-4-ylethanone (PubChem CID 122676205) has the molecular formula C28H26F5N3O and a molecular weight of 515.53 g/mol. Its IUPAC name is 1-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-pyridazin-4-ylethanone.

Molecular Properties

Compound Name1-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-pyridazin-4-ylethanone
PubChem CID122676205
Molecular FormulaC28H26F5N3O
Molecular Weight515.53 g/mol
Exact Mass515.20
IUPAC Name1-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-pyridazin-4-ylethanone
SMILESCC(F)(c1ccc2c(c1)CC[C@H]1N(C(=O)Cc3ccnnc3)CC[C@@]21Cc1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C28H26F5N3O/c1-26(30,28(31,32)33)21-5-8-23-20(15-21)4-9-24-27(23,16-18-2-6-22(29)7-3-18)11-13-36(24)25(37)14-19-10-12-34-35-17-19/h2-3,5-8,10,12,15,17,24H,4,9,11,13-14,16H2,1H3/t24-,26?,27-/m1/s1
InChIKeyKNUABWLKKBLHHT-FXQIWMCUSA-N
XLogP5.63
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.53
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-pyridazin-4-ylethanone?
The IUPAC name of 1-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-pyridazin-4-ylethanone (CID 122676205) is 1-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-pyridazin-4-ylethanone.
What is the SMILES notation for 1-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-pyridazin-4-ylethanone?
The canonical SMILES for 1-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-pyridazin-4-ylethanone is CC(F)(c1ccc2c(c1)CC[C@H]1N(C(=O)Cc3ccnnc3)CC[C@@]21Cc1ccc(F)cc1)C(F)(F)F.
What is the InChIKey of 1-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-pyridazin-4-ylethanone?
The InChIKey is KNUABWLKKBLHHT-FXQIWMCUSA-N. The full InChI is InChI=1S/C28H26F5N3O/c1-26(30,28(31,32)33)21-5-8-23-20(15-21)4-9-24-27(23,16-18-2-6-22(29)7-3-18)11-13-36(24)25(37)14-19-10-12-34-35-17-19/h2-3,5-8,10,12,15,17,24H,4,9,11,13-14,16H2,1H3/t24-,26?,27-/m1/s1.
What are the key properties of 1-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-pyridazin-4-ylethanone?
1-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-pyridazin-4-ylethanone has a molecular weight of 515.53 g/mol, XLogP of 5.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-pyridazin-4-ylethanone is sourced from PubChem (CID 122676205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).