2-[[3-fluoro-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one

C26H25F6NO3 — CID 74539526

IUPAC2-[[3-fluoro-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
SMILESCOc1cc2c(cc1OC)C(=O)C(CC1(F)CC3CCC(C1)N3Cc1c(F)c(F)c(F)c(F)c1F)C2
InChIInChI=1S/C26H25F6NO3/c1-35-18-6-12-5-13(25(34)16(12)7-19(18)36-2)8-26(32)9-14-3-4-15(10-26)33(14)11-17-20(27)22(29)24(31)23(30)21(17)28/h6-7,13-15H,3-5,8-11H2,1-2H3
InChIKeyZWSRCPRBYBCAHD-UHFFFAOYSA-N
MW513.48 g/mol
LogP5.68
Rot. Bonds6

About 2-[[3-fluoro-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one

2-[[3-fluoro-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one (PubChem CID 74539526) has the molecular formula C26H25F6NO3 and a molecular weight of 513.48 g/mol. Its IUPAC name is 2-[[3-fluoro-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name2-[[3-fluoro-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
PubChem CID74539526
Molecular FormulaC26H25F6NO3
Molecular Weight513.48 g/mol
Exact Mass513.17
IUPAC Name2-[[3-fluoro-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
SMILESCOc1cc2c(cc1OC)C(=O)C(CC1(F)CC3CCC(C1)N3Cc1c(F)c(F)c(F)c(F)c1F)C2
InChIInChI=1S/C26H25F6NO3/c1-35-18-6-12-5-13(25(34)16(12)7-19(18)36-2)8-26(32)9-14-3-4-15(10-26)33(14)11-17-20(27)22(29)24(31)23(30)21(17)28/h6-7,13-15H,3-5,8-11H2,1-2H3
InChIKeyZWSRCPRBYBCAHD-UHFFFAOYSA-N
XLogP5.68
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.48
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-fluoro-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one?
The IUPAC name of 2-[[3-fluoro-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one (CID 74539526) is 2-[[3-fluoro-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one.
What is the SMILES notation for 2-[[3-fluoro-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one?
The canonical SMILES for 2-[[3-fluoro-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one is COc1cc2c(cc1OC)C(=O)C(CC1(F)CC3CCC(C1)N3Cc1c(F)c(F)c(F)c(F)c1F)C2.
What is the InChIKey of 2-[[3-fluoro-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one?
The InChIKey is ZWSRCPRBYBCAHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F6NO3/c1-35-18-6-12-5-13(25(34)16(12)7-19(18)36-2)8-26(32)9-14-3-4-15(10-26)33(14)11-17-20(27)22(29)24(31)23(30)21(17)28/h6-7,13-15H,3-5,8-11H2,1-2H3.
What are the key properties of 2-[[3-fluoro-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one?
2-[[3-fluoro-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one has a molecular weight of 513.48 g/mol, XLogP of 5.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-fluoro-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one is sourced from PubChem (CID 74539526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).