14-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-4-propan-2-yl-10-thia-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaene

C26H21FN4S — CID 67681335

IUPAC14-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-4-propan-2-yl-10-thia-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaene
SMILESCc1ncc(-c2ccc(-c3ccc4c(c3)c3sccc3c3nc(C(C)C)[nH]c43)cc2F)[nH]1
InChIInChI=1S/C26H21FN4S/c1-13(2)26-30-23-17-6-4-15(10-20(17)25-19(8-9-32-25)24(23)31-26)16-5-7-18(21(27)11-16)22-12-28-14(3)29-22/h4-13H,1-3H3,(H,28,29)(H,30,31)
InChIKeyHJSJVGCOKJXDLJ-UHFFFAOYSA-N
MW440.55 g/mol
LogP7.56
Rot. Bonds3

About 14-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-4-propan-2-yl-10-thia-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaene

14-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-4-propan-2-yl-10-thia-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaene (PubChem CID 67681335) has the molecular formula C26H21FN4S and a molecular weight of 440.55 g/mol. Its IUPAC name is 14-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-4-propan-2-yl-10-thia-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaene.

Molecular Properties

Compound Name14-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-4-propan-2-yl-10-thia-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaene
PubChem CID67681335
Molecular FormulaC26H21FN4S
Molecular Weight440.55 g/mol
Exact Mass440.15
IUPAC Name14-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-4-propan-2-yl-10-thia-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaene
SMILESCc1ncc(-c2ccc(-c3ccc4c(c3)c3sccc3c3nc(C(C)C)[nH]c43)cc2F)[nH]1
InChIInChI=1S/C26H21FN4S/c1-13(2)26-30-23-17-6-4-15(10-20(17)25-19(8-9-32-25)24(23)31-26)16-5-7-18(21(27)11-16)22-12-28-14(3)29-22/h4-13H,1-3H3,(H,28,29)(H,30,31)
InChIKeyHJSJVGCOKJXDLJ-UHFFFAOYSA-N
XLogP7.56
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.55
LogP ≤ 57.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 14-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-4-propan-2-yl-10-thia-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-4-propan-2-yl-10-thia-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaene?
The IUPAC name of 14-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-4-propan-2-yl-10-thia-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaene (CID 67681335) is 14-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-4-propan-2-yl-10-thia-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaene.
What is the SMILES notation for 14-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-4-propan-2-yl-10-thia-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaene?
The canonical SMILES for 14-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-4-propan-2-yl-10-thia-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaene is Cc1ncc(-c2ccc(-c3ccc4c(c3)c3sccc3c3nc(C(C)C)[nH]c43)cc2F)[nH]1.
What is the InChIKey of 14-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-4-propan-2-yl-10-thia-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaene?
The InChIKey is HJSJVGCOKJXDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN4S/c1-13(2)26-30-23-17-6-4-15(10-20(17)25-19(8-9-32-25)24(23)31-26)16-5-7-18(21(27)11-16)22-12-28-14(3)29-22/h4-13H,1-3H3,(H,28,29)(H,30,31).
What are the key properties of 14-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-4-propan-2-yl-10-thia-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaene?
14-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-4-propan-2-yl-10-thia-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaene has a molecular weight of 440.55 g/mol, XLogP of 7.56, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-4-propan-2-yl-10-thia-3,5-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),8,13,15-heptaene is sourced from PubChem (CID 67681335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).