[4-(2-fluoro-2,2-diiodoethyl)-2-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-[2-fluoro-4-(2-methylpropyl)phenyl]methanone

C27H32F2I2N2O2 — CID 146735987

IUPAC[4-(2-fluoro-2,2-diiodoethyl)-2-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-[2-fluoro-4-(2-methylpropyl)phenyl]methanone
SMILESCC(C)Cc1ccc(C(=O)N2CCC3(CC2)CN(CC(F)(I)I)CC(c2ccccc2)O3)c(F)c1
InChIInChI=1S/C27H32F2I2N2O2/c1-19(2)14-20-8-9-22(23(28)15-20)25(34)33-12-10-26(11-13-33)17-32(18-27(29,30)31)16-24(35-26)21-6-4-3-5-7-21/h3-9,15,19,24H,10-14,16-18H2,1-2H3
InChIKeyRJDYXUGEZBAGPZ-UHFFFAOYSA-N
MW708.37 g/mol
LogP6.57
Rot. Bonds6

About [4-(2-fluoro-2,2-diiodoethyl)-2-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-[2-fluoro-4-(2-methylpropyl)phenyl]methanone

[4-(2-fluoro-2,2-diiodoethyl)-2-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-[2-fluoro-4-(2-methylpropyl)phenyl]methanone (PubChem CID 146735987) has the molecular formula C27H32F2I2N2O2 and a molecular weight of 708.37 g/mol. Its IUPAC name is [4-(2-fluoro-2,2-diiodoethyl)-2-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-[2-fluoro-4-(2-methylpropyl)phenyl]methanone.

Molecular Properties

Compound Name[4-(2-fluoro-2,2-diiodoethyl)-2-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-[2-fluoro-4-(2-methylpropyl)phenyl]methanone
PubChem CID146735987
Molecular FormulaC27H32F2I2N2O2
Molecular Weight708.37 g/mol
Exact Mass708.05
IUPAC Name[4-(2-fluoro-2,2-diiodoethyl)-2-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-[2-fluoro-4-(2-methylpropyl)phenyl]methanone
SMILESCC(C)Cc1ccc(C(=O)N2CCC3(CC2)CN(CC(F)(I)I)CC(c2ccccc2)O3)c(F)c1
InChIInChI=1S/C27H32F2I2N2O2/c1-19(2)14-20-8-9-22(23(28)15-20)25(34)33-12-10-26(11-13-33)17-32(18-27(29,30)31)16-24(35-26)21-6-4-3-5-7-21/h3-9,15,19,24H,10-14,16-18H2,1-2H3
InChIKeyRJDYXUGEZBAGPZ-UHFFFAOYSA-N
XLogP6.57
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.37
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(2-fluoro-2,2-diiodoethyl)-2-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-[2-fluoro-4-(2-methylpropyl)phenyl]methanone?
The IUPAC name of [4-(2-fluoro-2,2-diiodoethyl)-2-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-[2-fluoro-4-(2-methylpropyl)phenyl]methanone (CID 146735987) is [4-(2-fluoro-2,2-diiodoethyl)-2-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-[2-fluoro-4-(2-methylpropyl)phenyl]methanone.
What is the SMILES notation for [4-(2-fluoro-2,2-diiodoethyl)-2-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-[2-fluoro-4-(2-methylpropyl)phenyl]methanone?
The canonical SMILES for [4-(2-fluoro-2,2-diiodoethyl)-2-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-[2-fluoro-4-(2-methylpropyl)phenyl]methanone is CC(C)Cc1ccc(C(=O)N2CCC3(CC2)CN(CC(F)(I)I)CC(c2ccccc2)O3)c(F)c1.
What is the InChIKey of [4-(2-fluoro-2,2-diiodoethyl)-2-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-[2-fluoro-4-(2-methylpropyl)phenyl]methanone?
The InChIKey is RJDYXUGEZBAGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2I2N2O2/c1-19(2)14-20-8-9-22(23(28)15-20)25(34)33-12-10-26(11-13-33)17-32(18-27(29,30)31)16-24(35-26)21-6-4-3-5-7-21/h3-9,15,19,24H,10-14,16-18H2,1-2H3.
What are the key properties of [4-(2-fluoro-2,2-diiodoethyl)-2-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-[2-fluoro-4-(2-methylpropyl)phenyl]methanone?
[4-(2-fluoro-2,2-diiodoethyl)-2-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-[2-fluoro-4-(2-methylpropyl)phenyl]methanone has a molecular weight of 708.37 g/mol, XLogP of 6.57, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-fluoro-2,2-diiodoethyl)-2-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-[2-fluoro-4-(2-methylpropyl)phenyl]methanone is sourced from PubChem (CID 146735987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).