10-[3-fluoro-4-(2-propan-2-yl-1H-imidazol-5-yl)phenyl]-4-propan-2-yl-3,15,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene

C29H26FN5 — CID 157225053

IUPAC10-[3-fluoro-4-(2-propan-2-yl-1H-imidazol-5-yl)phenyl]-4-propan-2-yl-3,15,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene
SMILESCC(C)C1=Nc2c(c3ccc(-c4ccc(-c5cnc(C(C)C)[nH]5)c(F)c4)cc3c3cnncc23)C1
InChIInChI=1S/C29H26FN5/c1-15(2)26-11-22-19-7-5-17(9-21(19)23-12-32-33-13-24(23)28(22)34-26)18-6-8-20(25(30)10-18)27-14-31-29(35-27)16(3)4/h5-10,12-16H,11H2,1-4H3,(H,31,35)
InChIKeyVGVGYOVSAZUPLC-UHFFFAOYSA-N
MW463.56 g/mol
LogP7.39
Rot. Bonds4

About 10-[3-fluoro-4-(2-propan-2-yl-1H-imidazol-5-yl)phenyl]-4-propan-2-yl-3,15,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene

10-[3-fluoro-4-(2-propan-2-yl-1H-imidazol-5-yl)phenyl]-4-propan-2-yl-3,15,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene (PubChem CID 157225053) has the molecular formula C29H26FN5 and a molecular weight of 463.56 g/mol. Its IUPAC name is 10-[3-fluoro-4-(2-propan-2-yl-1H-imidazol-5-yl)phenyl]-4-propan-2-yl-3,15,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene.

Molecular Properties

Compound Name10-[3-fluoro-4-(2-propan-2-yl-1H-imidazol-5-yl)phenyl]-4-propan-2-yl-3,15,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene
PubChem CID157225053
Molecular FormulaC29H26FN5
Molecular Weight463.56 g/mol
Exact Mass463.22
IUPAC Name10-[3-fluoro-4-(2-propan-2-yl-1H-imidazol-5-yl)phenyl]-4-propan-2-yl-3,15,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene
SMILESCC(C)C1=Nc2c(c3ccc(-c4ccc(-c5cnc(C(C)C)[nH]5)c(F)c4)cc3c3cnncc23)C1
InChIInChI=1S/C29H26FN5/c1-15(2)26-11-22-19-7-5-17(9-21(19)23-12-32-33-13-24(23)28(22)34-26)18-6-8-20(25(30)10-18)27-14-31-29(35-27)16(3)4/h5-10,12-16H,11H2,1-4H3,(H,31,35)
InChIKeyVGVGYOVSAZUPLC-UHFFFAOYSA-N
XLogP7.39
TPSA66.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.56
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-[3-fluoro-4-(2-propan-2-yl-1H-imidazol-5-yl)phenyl]-4-propan-2-yl-3,15,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene?
The IUPAC name of 10-[3-fluoro-4-(2-propan-2-yl-1H-imidazol-5-yl)phenyl]-4-propan-2-yl-3,15,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene (CID 157225053) is 10-[3-fluoro-4-(2-propan-2-yl-1H-imidazol-5-yl)phenyl]-4-propan-2-yl-3,15,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene.
What is the SMILES notation for 10-[3-fluoro-4-(2-propan-2-yl-1H-imidazol-5-yl)phenyl]-4-propan-2-yl-3,15,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene?
The canonical SMILES for 10-[3-fluoro-4-(2-propan-2-yl-1H-imidazol-5-yl)phenyl]-4-propan-2-yl-3,15,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene is CC(C)C1=Nc2c(c3ccc(-c4ccc(-c5cnc(C(C)C)[nH]5)c(F)c4)cc3c3cnncc23)C1.
What is the InChIKey of 10-[3-fluoro-4-(2-propan-2-yl-1H-imidazol-5-yl)phenyl]-4-propan-2-yl-3,15,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene?
The InChIKey is VGVGYOVSAZUPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN5/c1-15(2)26-11-22-19-7-5-17(9-21(19)23-12-32-33-13-24(23)28(22)34-26)18-6-8-20(25(30)10-18)27-14-31-29(35-27)16(3)4/h5-10,12-16H,11H2,1-4H3,(H,31,35).
What are the key properties of 10-[3-fluoro-4-(2-propan-2-yl-1H-imidazol-5-yl)phenyl]-4-propan-2-yl-3,15,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene?
10-[3-fluoro-4-(2-propan-2-yl-1H-imidazol-5-yl)phenyl]-4-propan-2-yl-3,15,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene has a molecular weight of 463.56 g/mol, XLogP of 7.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-fluoro-4-(2-propan-2-yl-1H-imidazol-5-yl)phenyl]-4-propan-2-yl-3,15,16-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),8,10,13,15-octaene is sourced from PubChem (CID 157225053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).