6-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2,2-dimethyl-6-oxohexanal

C25H27F2N3O2 — CID 87061050

IUPAC6-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2,2-dimethyl-6-oxohexanal
SMILESCC(C)(C=O)CCCC(=O)N1CCc2c(n(Cc3ccc(F)cc3F)c3ncccc23)C1
InChIInChI=1S/C25H27F2N3O2/c1-25(2,16-31)10-3-6-23(32)29-12-9-19-20-5-4-11-28-24(20)30(22(19)15-29)14-17-7-8-18(26)13-21(17)27/h4-5,7-8,11,13,16H,3,6,9-10,12,14-15H2,1-2H3
InChIKeyLUIVKEUXVCOSRS-UHFFFAOYSA-N
MW439.51 g/mol
LogP4.64
Rot. Bonds7

About 6-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2,2-dimethyl-6-oxohexanal

6-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2,2-dimethyl-6-oxohexanal (PubChem CID 87061050) has the molecular formula C25H27F2N3O2 and a molecular weight of 439.51 g/mol. Its IUPAC name is 6-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2,2-dimethyl-6-oxohexanal.

Molecular Properties

Compound Name6-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2,2-dimethyl-6-oxohexanal
PubChem CID87061050
Molecular FormulaC25H27F2N3O2
Molecular Weight439.51 g/mol
Exact Mass439.21
IUPAC Name6-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2,2-dimethyl-6-oxohexanal
SMILESCC(C)(C=O)CCCC(=O)N1CCc2c(n(Cc3ccc(F)cc3F)c3ncccc23)C1
InChIInChI=1S/C25H27F2N3O2/c1-25(2,16-31)10-3-6-23(32)29-12-9-19-20-5-4-11-28-24(20)30(22(19)15-29)14-17-7-8-18(26)13-21(17)27/h4-5,7-8,11,13,16H,3,6,9-10,12,14-15H2,1-2H3
InChIKeyLUIVKEUXVCOSRS-UHFFFAOYSA-N
XLogP4.64
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 6-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2,2-dimethyl-6-oxohexanal with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2,2-dimethyl-6-oxohexanal?
The IUPAC name of 6-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2,2-dimethyl-6-oxohexanal (CID 87061050) is 6-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2,2-dimethyl-6-oxohexanal.
What is the SMILES notation for 6-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2,2-dimethyl-6-oxohexanal?
The canonical SMILES for 6-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2,2-dimethyl-6-oxohexanal is CC(C)(C=O)CCCC(=O)N1CCc2c(n(Cc3ccc(F)cc3F)c3ncccc23)C1.
What is the InChIKey of 6-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2,2-dimethyl-6-oxohexanal?
The InChIKey is LUIVKEUXVCOSRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N3O2/c1-25(2,16-31)10-3-6-23(32)29-12-9-19-20-5-4-11-28-24(20)30(22(19)15-29)14-17-7-8-18(26)13-21(17)27/h4-5,7-8,11,13,16H,3,6,9-10,12,14-15H2,1-2H3.
What are the key properties of 6-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2,2-dimethyl-6-oxohexanal?
6-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2,2-dimethyl-6-oxohexanal has a molecular weight of 439.51 g/mol, XLogP of 4.64, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[8-[(2,4-difluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2,2-dimethyl-6-oxohexanal is sourced from PubChem (CID 87061050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).