5-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-13-methyl-17-oxa-12,14-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,8,11(15),12-heptaene

C25H19FN4O — CID 118569291

IUPAC5-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-13-methyl-17-oxa-12,14-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,8,11(15),12-heptaene
SMILESCc1ncc(-c2ccc(-c3ccc4c5c(ccc4c3)-c3nc(C)[nH]c3CO5)cc2F)[nH]1
InChIInChI=1S/C25H19FN4O/c1-13-27-11-22(28-13)19-7-4-16(10-21(19)26)15-3-6-18-17(9-15)5-8-20-24-23(12-31-25(18)20)29-14(2)30-24/h3-11H,12H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyGSIMMKSZNIKQIH-UHFFFAOYSA-N
MW410.45 g/mol
LogP5.94
Rot. Bonds2

About 5-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-13-methyl-17-oxa-12,14-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,8,11(15),12-heptaene

5-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-13-methyl-17-oxa-12,14-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,8,11(15),12-heptaene (PubChem CID 118569291) has the molecular formula C25H19FN4O and a molecular weight of 410.45 g/mol. Its IUPAC name is 5-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-13-methyl-17-oxa-12,14-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,8,11(15),12-heptaene.

Molecular Properties

Compound Name5-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-13-methyl-17-oxa-12,14-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,8,11(15),12-heptaene
PubChem CID118569291
Molecular FormulaC25H19FN4O
Molecular Weight410.45 g/mol
Exact Mass410.15
IUPAC Name5-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-13-methyl-17-oxa-12,14-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,8,11(15),12-heptaene
SMILESCc1ncc(-c2ccc(-c3ccc4c5c(ccc4c3)-c3nc(C)[nH]c3CO5)cc2F)[nH]1
InChIInChI=1S/C25H19FN4O/c1-13-27-11-22(28-13)19-7-4-16(10-21(19)26)15-3-6-18-17(9-15)5-8-20-24-23(12-31-25(18)20)29-14(2)30-24/h3-11H,12H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyGSIMMKSZNIKQIH-UHFFFAOYSA-N
XLogP5.94
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.45
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 5-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-13-methyl-17-oxa-12,14-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,8,11(15),12-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-13-methyl-17-oxa-12,14-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,8,11(15),12-heptaene?
The IUPAC name of 5-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-13-methyl-17-oxa-12,14-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,8,11(15),12-heptaene (CID 118569291) is 5-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-13-methyl-17-oxa-12,14-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,8,11(15),12-heptaene.
What is the SMILES notation for 5-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-13-methyl-17-oxa-12,14-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,8,11(15),12-heptaene?
The canonical SMILES for 5-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-13-methyl-17-oxa-12,14-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,8,11(15),12-heptaene is Cc1ncc(-c2ccc(-c3ccc4c5c(ccc4c3)-c3nc(C)[nH]c3CO5)cc2F)[nH]1.
What is the InChIKey of 5-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-13-methyl-17-oxa-12,14-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,8,11(15),12-heptaene?
The InChIKey is GSIMMKSZNIKQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN4O/c1-13-27-11-22(28-13)19-7-4-16(10-21(19)26)15-3-6-18-17(9-15)5-8-20-24-23(12-31-25(18)20)29-14(2)30-24/h3-11H,12H2,1-2H3,(H,27,28)(H,29,30).
What are the key properties of 5-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-13-methyl-17-oxa-12,14-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,8,11(15),12-heptaene?
5-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-13-methyl-17-oxa-12,14-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,8,11(15),12-heptaene has a molecular weight of 410.45 g/mol, XLogP of 5.94, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-fluoro-4-(2-methyl-1H-imidazol-5-yl)phenyl]-13-methyl-17-oxa-12,14-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),3,5,8,11(15),12-heptaene is sourced from PubChem (CID 118569291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).