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

C23H23FN3O2P — CID 129282318

IUPAC6-dimethylphosphoryl-1-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]
SMILESCc1ccc(F)c(-c2cnc(N3CC4(COC4)c4ccc(P(C)(C)=O)cc43)nc2)c1
InChIInChI=1S/C23H23FN3O2P/c1-15-4-7-20(24)18(8-15)16-10-25-22(26-11-16)27-12-23(13-29-14-23)19-6-5-17(9-21(19)27)30(2,3)28/h4-11H,12-14H2,1-3H3
InChIKeyOVIOIOISVRXPME-UHFFFAOYSA-N
MW423.43 g/mol
LogP4.26
Rot. Bonds3

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

6-dimethylphosphoryl-1-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane] (PubChem CID 129282318) has the molecular formula C23H23FN3O2P and a molecular weight of 423.43 g/mol. Its IUPAC name is 6-dimethylphosphoryl-1-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane].

Molecular Properties

Compound Name6-dimethylphosphoryl-1-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]
PubChem CID129282318
Molecular FormulaC23H23FN3O2P
Molecular Weight423.43 g/mol
Exact Mass423.15
IUPAC Name6-dimethylphosphoryl-1-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]
SMILESCc1ccc(F)c(-c2cnc(N3CC4(COC4)c4ccc(P(C)(C)=O)cc43)nc2)c1
InChIInChI=1S/C23H23FN3O2P/c1-15-4-7-20(24)18(8-15)16-10-25-22(26-11-16)27-12-23(13-29-14-23)19-6-5-17(9-21(19)27)30(2,3)28/h4-11H,12-14H2,1-3H3
InChIKeyOVIOIOISVRXPME-UHFFFAOYSA-N
XLogP4.26
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[5-(2-fluorophenyl)pyrimidin-2-yl]-N,N-dimethylspiro[2H-indole-3,3'-oxetane]-6-carboxamide
CID 129282269
6-dimethylphosphoryl-1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]
CID 129282323
[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-yl]-dimethylphosphane
CID 129282461
6-ethylsulfonyl-1-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]
CID 129295445
6-ethylsulfanyl-1-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]
CID 129295446
6-ethylsulfinyl-1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]
CID 129295501
6-ethylsulfanyl-1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]
CID 129295506
2-[[1-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-yl]sulfanyl-methylamino]ethanol
CID 129295514
1-[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-carbaldehyde
CID 129295547
1-[5-(4-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-carbaldehyde
CID 129295550
[1-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-yl]-dimethylphosphane
CID 129295566
1-[1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]-6-yl]-N-methylcyclopropan-1-amine
CID 129295577

Frequently Asked Questions

What is the IUPAC name of 6-dimethylphosphoryl-1-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]?
The IUPAC name of 6-dimethylphosphoryl-1-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane] (CID 129282318) is 6-dimethylphosphoryl-1-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane].
What is the SMILES notation for 6-dimethylphosphoryl-1-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]?
The canonical SMILES for 6-dimethylphosphoryl-1-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane] is Cc1ccc(F)c(-c2cnc(N3CC4(COC4)c4ccc(P(C)(C)=O)cc43)nc2)c1.
What is the InChIKey of 6-dimethylphosphoryl-1-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]?
The InChIKey is OVIOIOISVRXPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN3O2P/c1-15-4-7-20(24)18(8-15)16-10-25-22(26-11-16)27-12-23(13-29-14-23)19-6-5-17(9-21(19)27)30(2,3)28/h4-11H,12-14H2,1-3H3.
What are the key properties of 6-dimethylphosphoryl-1-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]?
6-dimethylphosphoryl-1-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane] has a molecular weight of 423.43 g/mol, XLogP of 4.26, 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-fluoro-5-methylphenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane] is sourced from PubChem (CID 129282318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).