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

C27H24F5N3O — CID 122676514

IUPAC[9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindol-2-yl]-pyridazin-4-ylmethanone
SMILESCC(F)(c1ccc2c(c1)CCC1CN(C(=O)c3ccnnc3)CC21Cc1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C27H24F5N3O/c1-25(29,27(30,31)32)20-6-9-23-18(12-20)4-5-21-15-35(24(36)19-10-11-33-34-14-19)16-26(21,23)13-17-2-7-22(28)8-3-17/h2-3,6-12,14,21H,4-5,13,15-16H2,1H3
InChIKeyXGUIEPYSGIEGJK-UHFFFAOYSA-N
MW501.50 g/mol
LogP5.56
Rot. Bonds4

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

[9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindol-2-yl]-pyridazin-4-ylmethanone (PubChem CID 122676514) has the molecular formula C27H24F5N3O and a molecular weight of 501.50 g/mol. Its IUPAC name is [9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindol-2-yl]-pyridazin-4-ylmethanone.

Molecular Properties

Compound Name[9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindol-2-yl]-pyridazin-4-ylmethanone
PubChem CID122676514
Molecular FormulaC27H24F5N3O
Molecular Weight501.50 g/mol
Exact Mass501.18
IUPAC Name[9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindol-2-yl]-pyridazin-4-ylmethanone
SMILESCC(F)(c1ccc2c(c1)CCC1CN(C(=O)c3ccnnc3)CC21Cc1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C27H24F5N3O/c1-25(29,27(30,31)32)20-6-9-23-18(12-20)4-5-21-15-35(24(36)19-10-11-33-34-14-19)16-26(21,23)13-17-2-7-22(28)8-3-17/h2-3,6-12,14,21H,4-5,13,15-16H2,1H3
InChIKeyXGUIEPYSGIEGJK-UHFFFAOYSA-N
XLogP5.56
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.50
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindol-2-yl]-pyridazin-4-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindol-2-yl]-pyridazin-4-ylmethanone?
The IUPAC name of [9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindol-2-yl]-pyridazin-4-ylmethanone (CID 122676514) is [9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindol-2-yl]-pyridazin-4-ylmethanone.
What is the SMILES notation for [9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindol-2-yl]-pyridazin-4-ylmethanone?
The canonical SMILES for [9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindol-2-yl]-pyridazin-4-ylmethanone is CC(F)(c1ccc2c(c1)CCC1CN(C(=O)c3ccnnc3)CC21Cc1ccc(F)cc1)C(F)(F)F.
What is the InChIKey of [9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindol-2-yl]-pyridazin-4-ylmethanone?
The InChIKey is XGUIEPYSGIEGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F5N3O/c1-25(29,27(30,31)32)20-6-9-23-18(12-20)4-5-21-15-35(24(36)19-10-11-33-34-14-19)16-26(21,23)13-17-2-7-22(28)8-3-17/h2-3,6-12,14,21H,4-5,13,15-16H2,1H3.
What are the key properties of [9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindol-2-yl]-pyridazin-4-ylmethanone?
[9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindol-2-yl]-pyridazin-4-ylmethanone has a molecular weight of 501.50 g/mol, XLogP of 5.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindol-2-yl]-pyridazin-4-ylmethanone is sourced from PubChem (CID 122676514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).