6-dimethylphosphoryl-1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]

C22H21FN3O2P — CID 129282323

IUPAC6-dimethylphosphoryl-1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]
SMILESCP(C)(=O)c1ccc2c(c1)N(c1ncc(-c3ccccc3F)cn1)CC21COC1
InChIInChI=1S/C22H21FN3O2P/c1-29(2,27)16-7-8-18-20(9-16)26(12-22(18)13-28-14-22)21-24-10-15(11-25-21)17-5-3-4-6-19(17)23/h3-11H,12-14H2,1-2H3
InChIKeyOJFAISATUXMMSZ-UHFFFAOYSA-N
MW409.40 g/mol
LogP3.95
Rot. Bonds3

About 6-dimethylphosphoryl-1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]

6-dimethylphosphoryl-1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane] (PubChem CID 129282323) has the molecular formula C22H21FN3O2P and a molecular weight of 409.40 g/mol. Its IUPAC name is 6-dimethylphosphoryl-1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane].

Molecular Properties

Compound Name6-dimethylphosphoryl-1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]
PubChem CID129282323
Molecular FormulaC22H21FN3O2P
Molecular Weight409.40 g/mol
Exact Mass409.14
IUPAC Name6-dimethylphosphoryl-1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]
SMILESCP(C)(=O)c1ccc2c(c1)N(c1ncc(-c3ccccc3F)cn1)CC21COC1
InChIInChI=1S/C22H21FN3O2P/c1-29(2,27)16-7-8-18-20(9-16)26(12-22(18)13-28-14-22)21-24-10-15(11-25-21)17-5-3-4-6-19(17)23/h3-11H,12-14H2,1-2H3
InChIKeyOJFAISATUXMMSZ-UHFFFAOYSA-N
XLogP3.95
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-dimethylphosphoryl-1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]?
The IUPAC name of 6-dimethylphosphoryl-1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane] (CID 129282323) is 6-dimethylphosphoryl-1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane].
What is the SMILES notation for 6-dimethylphosphoryl-1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]?
The canonical SMILES for 6-dimethylphosphoryl-1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane] is CP(C)(=O)c1ccc2c(c1)N(c1ncc(-c3ccccc3F)cn1)CC21COC1.
What is the InChIKey of 6-dimethylphosphoryl-1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]?
The InChIKey is OJFAISATUXMMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN3O2P/c1-29(2,27)16-7-8-18-20(9-16)26(12-22(18)13-28-14-22)21-24-10-15(11-25-21)17-5-3-4-6-19(17)23/h3-11H,12-14H2,1-2H3.
What are the key properties of 6-dimethylphosphoryl-1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]?
6-dimethylphosphoryl-1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane] has a molecular weight of 409.40 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-dimethylphosphoryl-1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane] is sourced from PubChem (CID 129282323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).