1-(3-fluorophenyl)-3-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]urea

C27H26FN7O2S — CID 58751969

IUPAC1-(3-fluorophenyl)-3-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]urea
SMILES[H]N=S1(=O)CCCCNc2nc(ncc2-c2ccc(NC(=O)Nc3cccc(F)c3)cc2)Nc2cccc1c2
InChIInChI=1S/C27H26FN7O2S/c28-19-5-3-6-21(15-19)34-27(36)33-20-11-9-18(10-12-20)24-17-31-26-32-22-7-4-8-23(16-22)38(29,37)14-2-1-13-30-25(24)35-26/h3-12,15-17,29H,1-2,13-14H2,(H2,33,34,36)(H2,30,31,32,35)
InChIKeyCTTAOEYZHDEMMI-UHFFFAOYSA-N
MW531.62 g/mol
LogP6.28
Rot. Bonds3

About 1-(3-fluorophenyl)-3-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]urea

1-(3-fluorophenyl)-3-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]urea (PubChem CID 58751969) has the molecular formula C27H26FN7O2S and a molecular weight of 531.62 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]urea.

Molecular Properties

Compound Name1-(3-fluorophenyl)-3-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]urea
PubChem CID58751969
Molecular FormulaC27H26FN7O2S
Molecular Weight531.62 g/mol
Exact Mass531.19
IUPAC Name1-(3-fluorophenyl)-3-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]urea
SMILES[H]N=S1(=O)CCCCNc2nc(ncc2-c2ccc(NC(=O)Nc3cccc(F)c3)cc2)Nc2cccc1c2
InChIInChI=1S/C27H26FN7O2S/c28-19-5-3-6-21(15-19)34-27(36)33-20-11-9-18(10-12-20)24-17-31-26-32-22-7-4-8-23(16-22)38(29,37)14-2-1-13-30-25(24)35-26/h3-12,15-17,29H,1-2,13-14H2,(H2,33,34,36)(H2,30,31,32,35)
InChIKeyCTTAOEYZHDEMMI-UHFFFAOYSA-N
XLogP6.28
TPSA131.89 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.62
LogP ≤ 56.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 1-(3-fluorophenyl)-3-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]urea with MolForge

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Related Compounds

Urea deriv. 19
CID 5329825
Urea deriv. 18
CID 5329824
Urea deriv. 26
CID 5329832
1-[4-[4-[2-[3-(Diethylsulfamoyl)anilino]pyrimidin-4-yl]-2-pyridinyl]phenyl]-3-methylurea
CID 71456728
hSMG-1 inhibitor 11e
CID 71458574
Urea deriv. 17
CID 5329823
Urea deriv. 28
CID 5329834
1-Methyl-3-[4-[4-[2-(3-sulfamoylanilino)pyrimidin-4-yl]-2-pyridinyl]phenyl]urea
CID 71449587
1-Methyl-3-[4-[4-[2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]-2-pyridinyl]phenyl]urea
CID 71453205
1-Methyl-3-[4-[4-[2-[4-methyl-3-(methylsulfamoyl)anilino]pyrimidin-4-yl]-2-pyridinyl]phenyl]urea
CID 71453206
1-[4-[4-[2-[3-(Diethylsulfamoyl)-4-methylanilino]pyrimidin-4-yl]-2-pyridinyl]phenyl]-3-methylurea
CID 71454944
1-Methyl-3-[4-[4-[2-[3-(methylsulfamoyl)anilino]pyrimidin-4-yl]-2-pyridinyl]phenyl]urea
CID 71458573

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-3-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]urea?
The IUPAC name of 1-(3-fluorophenyl)-3-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]urea (CID 58751969) is 1-(3-fluorophenyl)-3-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]urea.
What is the SMILES notation for 1-(3-fluorophenyl)-3-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]urea?
The canonical SMILES for 1-(3-fluorophenyl)-3-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]urea is [H]N=S1(=O)CCCCNc2nc(ncc2-c2ccc(NC(=O)Nc3cccc(F)c3)cc2)Nc2cccc1c2.
What is the InChIKey of 1-(3-fluorophenyl)-3-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]urea?
The InChIKey is CTTAOEYZHDEMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN7O2S/c28-19-5-3-6-21(15-19)34-27(36)33-20-11-9-18(10-12-20)24-17-31-26-32-22-7-4-8-23(16-22)38(29,37)14-2-1-13-30-25(24)35-26/h3-12,15-17,29H,1-2,13-14H2,(H2,33,34,36)(H2,30,31,32,35).
What are the key properties of 1-(3-fluorophenyl)-3-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]urea?
1-(3-fluorophenyl)-3-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]urea has a molecular weight of 531.62 g/mol, XLogP of 6.28, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-3-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]urea is sourced from PubChem (CID 58751969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).