5-(diphenylphosphorylmethyl)-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene

C36H33FNOP — CID 21357575

IUPAC5-(diphenylphosphorylmethyl)-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene
SMILESCC(C)c1nc2c(c(-c3ccc(F)cc3)c1CP(=O)(c1ccccc1)c1ccccc1)CCCc1ccccc1-2
InChIInChI=1S/C36H33FNOP/c1-25(2)35-33(24-40(39,29-14-5-3-6-15-29)30-16-7-4-8-17-30)34(27-20-22-28(37)23-21-27)32-19-11-13-26-12-9-10-18-31(26)36(32)38-35/h3-10,12,14-18,20-23,25H,11,13,19,24H2,1-2H3
InChIKeyGEYFFECPCSYUKX-UHFFFAOYSA-N
MW545.64 g/mol
LogP8.68
Rot. Bonds6

About 5-(diphenylphosphorylmethyl)-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene

5-(diphenylphosphorylmethyl)-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene (PubChem CID 21357575) has the molecular formula C36H33FNOP and a molecular weight of 545.64 g/mol. Its IUPAC name is 5-(diphenylphosphorylmethyl)-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene.

Molecular Properties

Compound Name5-(diphenylphosphorylmethyl)-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene
PubChem CID21357575
Molecular FormulaC36H33FNOP
Molecular Weight545.64 g/mol
Exact Mass545.23
IUPAC Name5-(diphenylphosphorylmethyl)-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene
SMILESCC(C)c1nc2c(c(-c3ccc(F)cc3)c1CP(=O)(c1ccccc1)c1ccccc1)CCCc1ccccc1-2
InChIInChI=1S/C36H33FNOP/c1-25(2)35-33(24-40(39,29-14-5-3-6-15-29)30-16-7-4-8-17-30)34(27-20-22-28(37)23-21-27)32-19-11-13-26-12-9-10-18-31(26)36(32)38-35/h3-10,12,14-18,20-23,25H,11,13,19,24H2,1-2H3
InChIKeyGEYFFECPCSYUKX-UHFFFAOYSA-N
XLogP8.68
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.64
LogP ≤ 58.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(diphenylphosphorylmethyl)-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene?
The IUPAC name of 5-(diphenylphosphorylmethyl)-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene (CID 21357575) is 5-(diphenylphosphorylmethyl)-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene.
What is the SMILES notation for 5-(diphenylphosphorylmethyl)-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene?
The canonical SMILES for 5-(diphenylphosphorylmethyl)-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene is CC(C)c1nc2c(c(-c3ccc(F)cc3)c1CP(=O)(c1ccccc1)c1ccccc1)CCCc1ccccc1-2.
What is the InChIKey of 5-(diphenylphosphorylmethyl)-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene?
The InChIKey is GEYFFECPCSYUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33FNOP/c1-25(2)35-33(24-40(39,29-14-5-3-6-15-29)30-16-7-4-8-17-30)34(27-20-22-28(37)23-21-27)32-19-11-13-26-12-9-10-18-31(26)36(32)38-35/h3-10,12,14-18,20-23,25H,11,13,19,24H2,1-2H3.
What are the key properties of 5-(diphenylphosphorylmethyl)-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene?
5-(diphenylphosphorylmethyl)-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene has a molecular weight of 545.64 g/mol, XLogP of 8.68, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diphenylphosphorylmethyl)-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene is sourced from PubChem (CID 21357575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).