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

C24H17FN4S — CID 118569081

IUPAC14-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-4-methyl-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)[nH]c43)cc2F)[nH]1
InChIInChI=1S/C24H17FN4S/c1-12-26-11-21(27-12)17-6-4-15(10-20(17)25)14-3-5-16-19(9-14)24-18(7-8-30-24)23-22(16)28-13(2)29-23/h3-11H,1-2H3,(H,26,27)(H,28,29)
InChIKeyCXQNSRYLIGYLMQ-UHFFFAOYSA-N
MW412.49 g/mol
LogP6.74
Rot. Bonds2

About 14-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-4-methyl-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-methyl-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 118569081) has the molecular formula C24H17FN4S and a molecular weight of 412.49 g/mol. Its IUPAC name is 14-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-4-methyl-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-methyl-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 CID118569081
Molecular FormulaC24H17FN4S
Molecular Weight412.49 g/mol
Exact Mass412.12
IUPAC Name14-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-4-methyl-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)[nH]c43)cc2F)[nH]1
InChIInChI=1S/C24H17FN4S/c1-12-26-11-21(27-12)17-6-4-15(10-20(17)25)14-3-5-16-19(9-14)24-18(7-8-30-24)23-22(16)28-13(2)29-23/h3-11H,1-2H3,(H,26,27)(H,28,29)
InChIKeyCXQNSRYLIGYLMQ-UHFFFAOYSA-N
XLogP6.74
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.49
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 14-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-4-methyl-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-methyl-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-methyl-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 118569081) is 14-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-4-methyl-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-methyl-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-methyl-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)[nH]c43)cc2F)[nH]1.
What is the InChIKey of 14-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-4-methyl-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 CXQNSRYLIGYLMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FN4S/c1-12-26-11-21(27-12)17-6-4-15(10-20(17)25)14-3-5-16-19(9-14)24-18(7-8-30-24)23-22(16)28-13(2)29-23/h3-11H,1-2H3,(H,26,27)(H,28,29).
What are the key properties of 14-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-4-methyl-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-methyl-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 412.49 g/mol, XLogP of 6.74, 2 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-methyl-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 118569081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).