1-(4-chloro-2-fluorophenyl)-3-[(7R)-5-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-6-oxo-5-azaspiro[2.4]heptan-7-yl]urea

C27H24ClF3N3O3P — CID 139454913

IUPAC1-(4-chloro-2-fluorophenyl)-3-[(7R)-5-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-6-oxo-5-azaspiro[2.4]heptan-7-yl]urea
SMILESCP(C)(=O)c1ccccc1-c1ccc(N2CC3(CC3)[C@@H](NC(=O)Nc3ccc(Cl)cc3F)C2=O)c(F)c1F
InChIInChI=1S/C27H24ClF3N3O3P/c1-38(2,37)21-6-4-3-5-16(21)17-8-10-20(23(31)22(17)30)34-14-27(11-12-27)24(25(34)35)33-26(36)32-19-9-7-15(28)13-18(19)29/h3-10,13,24H,11-12,14H2,1-2H3,(H2,32,33,36)/t24-/m0/s1
InChIKeyDPHVSMCTVGYRRO-DEOSSOPVSA-N
MW561.93 g/mol
LogP5.99
Rot. Bonds5

About 1-(4-chloro-2-fluorophenyl)-3-[(7R)-5-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-6-oxo-5-azaspiro[2.4]heptan-7-yl]urea

1-(4-chloro-2-fluorophenyl)-3-[(7R)-5-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-6-oxo-5-azaspiro[2.4]heptan-7-yl]urea (PubChem CID 139454913) has the molecular formula C27H24ClF3N3O3P and a molecular weight of 561.93 g/mol. Its IUPAC name is 1-(4-chloro-2-fluorophenyl)-3-[(7R)-5-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-6-oxo-5-azaspiro[2.4]heptan-7-yl]urea.

Molecular Properties

Compound Name1-(4-chloro-2-fluorophenyl)-3-[(7R)-5-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-6-oxo-5-azaspiro[2.4]heptan-7-yl]urea
PubChem CID139454913
Molecular FormulaC27H24ClF3N3O3P
Molecular Weight561.93 g/mol
Exact Mass561.12
IUPAC Name1-(4-chloro-2-fluorophenyl)-3-[(7R)-5-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-6-oxo-5-azaspiro[2.4]heptan-7-yl]urea
SMILESCP(C)(=O)c1ccccc1-c1ccc(N2CC3(CC3)[C@@H](NC(=O)Nc3ccc(Cl)cc3F)C2=O)c(F)c1F
InChIInChI=1S/C27H24ClF3N3O3P/c1-38(2,37)21-6-4-3-5-16(21)17-8-10-20(23(31)22(17)30)34-14-27(11-12-27)24(25(34)35)33-26(36)32-19-9-7-15(28)13-18(19)29/h3-10,13,24H,11-12,14H2,1-2H3,(H2,32,33,36)/t24-/m0/s1
InChIKeyDPHVSMCTVGYRRO-DEOSSOPVSA-N
XLogP5.99
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.93
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(4-chloro-2-fluorophenyl)-3-[(7R)-5-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-6-oxo-5-azaspiro[2.4]heptan-7-yl]urea with MolForge

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Related Compounds

US10676431, Example 25
CID 139450967
US10676431, Example 5
CID 139454874
US10676431, Example 125
CID 139454908
US10676431, Example 70
CID 139454921
US10676431, Example 101
CID 139454937
US10676431, Example 21
CID 139454944
US10676431, Example 9
CID 139454953
US10676431, Example 75
CID 139455091
US10676431, Example 57
CID 139450988
US10676431, Example 1
CID 139450992
US10676431, Example 112
CID 139451013
US10676431, Example 85
CID 139454849

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-fluorophenyl)-3-[(7R)-5-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-6-oxo-5-azaspiro[2.4]heptan-7-yl]urea?
The IUPAC name of 1-(4-chloro-2-fluorophenyl)-3-[(7R)-5-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-6-oxo-5-azaspiro[2.4]heptan-7-yl]urea (CID 139454913) is 1-(4-chloro-2-fluorophenyl)-3-[(7R)-5-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-6-oxo-5-azaspiro[2.4]heptan-7-yl]urea.
What is the SMILES notation for 1-(4-chloro-2-fluorophenyl)-3-[(7R)-5-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-6-oxo-5-azaspiro[2.4]heptan-7-yl]urea?
The canonical SMILES for 1-(4-chloro-2-fluorophenyl)-3-[(7R)-5-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-6-oxo-5-azaspiro[2.4]heptan-7-yl]urea is CP(C)(=O)c1ccccc1-c1ccc(N2CC3(CC3)[C@@H](NC(=O)Nc3ccc(Cl)cc3F)C2=O)c(F)c1F.
What is the InChIKey of 1-(4-chloro-2-fluorophenyl)-3-[(7R)-5-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-6-oxo-5-azaspiro[2.4]heptan-7-yl]urea?
The InChIKey is DPHVSMCTVGYRRO-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H24ClF3N3O3P/c1-38(2,37)21-6-4-3-5-16(21)17-8-10-20(23(31)22(17)30)34-14-27(11-12-27)24(25(34)35)33-26(36)32-19-9-7-15(28)13-18(19)29/h3-10,13,24H,11-12,14H2,1-2H3,(H2,32,33,36)/t24-/m0/s1.
What are the key properties of 1-(4-chloro-2-fluorophenyl)-3-[(7R)-5-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-6-oxo-5-azaspiro[2.4]heptan-7-yl]urea?
1-(4-chloro-2-fluorophenyl)-3-[(7R)-5-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-6-oxo-5-azaspiro[2.4]heptan-7-yl]urea has a molecular weight of 561.93 g/mol, XLogP of 5.99, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-fluorophenyl)-3-[(7R)-5-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-6-oxo-5-azaspiro[2.4]heptan-7-yl]urea is sourced from PubChem (CID 139454913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).