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

C26H28F2N2O5 — CID 74539447

IUPAC2-[[3-fluoro-8-[(2-fluoro-6-nitrophenyl)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)cccc1[N+](=O)[O-])C2
InChIInChI=1S/C26H28F2N2O5/c1-34-23-9-15-8-16(25(31)19(15)10-24(23)35-2)11-26(28)12-17-6-7-18(13-26)29(17)14-20-21(27)4-3-5-22(20)30(32)33/h3-5,9-10,16-18H,6-8,11-14H2,1-2H3
InChIKeyINLSXDWDCUOBBY-UHFFFAOYSA-N
MW486.52 g/mol
LogP5.03
Rot. Bonds7

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

2-[[3-fluoro-8-[(2-fluoro-6-nitrophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one (PubChem CID 74539447) has the molecular formula C26H28F2N2O5 and a molecular weight of 486.52 g/mol. Its IUPAC name is 2-[[3-fluoro-8-[(2-fluoro-6-nitrophenyl)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-fluoro-6-nitrophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
PubChem CID74539447
Molecular FormulaC26H28F2N2O5
Molecular Weight486.52 g/mol
Exact Mass486.20
IUPAC Name2-[[3-fluoro-8-[(2-fluoro-6-nitrophenyl)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)cccc1[N+](=O)[O-])C2
InChIInChI=1S/C26H28F2N2O5/c1-34-23-9-15-8-16(25(31)19(15)10-24(23)35-2)11-26(28)12-17-6-7-18(13-26)29(17)14-20-21(27)4-3-5-22(20)30(32)33/h3-5,9-10,16-18H,6-8,11-14H2,1-2H3
InChIKeyINLSXDWDCUOBBY-UHFFFAOYSA-N
XLogP5.03
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.52
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[[3-fluoro-8-[(2-fluoro-6-nitrophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-fluoro-8-[(2-fluoro-6-nitrophenyl)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-fluoro-6-nitrophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one (CID 74539447) is 2-[[3-fluoro-8-[(2-fluoro-6-nitrophenyl)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-fluoro-6-nitrophenyl)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-fluoro-6-nitrophenyl)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)cccc1[N+](=O)[O-])C2.
What is the InChIKey of 2-[[3-fluoro-8-[(2-fluoro-6-nitrophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one?
The InChIKey is INLSXDWDCUOBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N2O5/c1-34-23-9-15-8-16(25(31)19(15)10-24(23)35-2)11-26(28)12-17-6-7-18(13-26)29(17)14-20-21(27)4-3-5-22(20)30(32)33/h3-5,9-10,16-18H,6-8,11-14H2,1-2H3.
What are the key properties of 2-[[3-fluoro-8-[(2-fluoro-6-nitrophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one?
2-[[3-fluoro-8-[(2-fluoro-6-nitrophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one has a molecular weight of 486.52 g/mol, XLogP of 5.03, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-fluoro-8-[(2-fluoro-6-nitrophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one is sourced from PubChem (CID 74539447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).