15-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-4-propan-2-yl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaene

C27H22FN5 — CID 67681757

IUPAC15-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-4-propan-2-yl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaene
SMILESCc1ncc(-c2ccc(-c3ccc4c(c3)c3ccncc3c3nc(C(C)C)[nH]c43)cc2F)[nH]1
InChIInChI=1S/C27H22FN5/c1-14(2)27-32-25-19-6-4-16(10-21(19)18-8-9-29-12-22(18)26(25)33-27)17-5-7-20(23(28)11-17)24-13-30-15(3)31-24/h4-14H,1-3H3,(H,30,31)(H,32,33)
InChIKeyUUXKQHUTLWFRJS-UHFFFAOYSA-N
MW435.51 g/mol
LogP6.89
Rot. Bonds3

About 15-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-4-propan-2-yl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaene

15-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-4-propan-2-yl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaene (PubChem CID 67681757) has the molecular formula C27H22FN5 and a molecular weight of 435.51 g/mol. Its IUPAC name is 15-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-4-propan-2-yl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaene.

Molecular Properties

Compound Name15-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-4-propan-2-yl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaene
PubChem CID67681757
Molecular FormulaC27H22FN5
Molecular Weight435.51 g/mol
Exact Mass435.19
IUPAC Name15-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-4-propan-2-yl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaene
SMILESCc1ncc(-c2ccc(-c3ccc4c(c3)c3ccncc3c3nc(C(C)C)[nH]c43)cc2F)[nH]1
InChIInChI=1S/C27H22FN5/c1-14(2)27-32-25-19-6-4-16(10-21(19)18-8-9-29-12-22(18)26(25)33-27)17-5-7-20(23(28)11-17)24-13-30-15(3)31-24/h4-14H,1-3H3,(H,30,31)(H,32,33)
InChIKeyUUXKQHUTLWFRJS-UHFFFAOYSA-N
XLogP6.89
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.51
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 15-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-4-propan-2-yl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaene?
The IUPAC name of 15-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-4-propan-2-yl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaene (CID 67681757) is 15-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-4-propan-2-yl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaene.
What is the SMILES notation for 15-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-4-propan-2-yl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaene?
The canonical SMILES for 15-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-4-propan-2-yl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaene is Cc1ncc(-c2ccc(-c3ccc4c(c3)c3ccncc3c3nc(C(C)C)[nH]c43)cc2F)[nH]1.
What is the InChIKey of 15-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-4-propan-2-yl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaene?
The InChIKey is UUXKQHUTLWFRJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN5/c1-14(2)27-32-25-19-6-4-16(10-21(19)18-8-9-29-12-22(18)26(25)33-27)17-5-7-20(23(28)11-17)24-13-30-15(3)31-24/h4-14H,1-3H3,(H,30,31)(H,32,33).
What are the key properties of 15-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-4-propan-2-yl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaene?
15-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-4-propan-2-yl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaene has a molecular weight of 435.51 g/mol, XLogP of 6.89, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 15-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-4-propan-2-yl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaene is sourced from PubChem (CID 67681757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).