13-(difluoromethyl)-4-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-11-methyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene

C24H17F2N5O3S — CID 19589830

IUPAC13-(difluoromethyl)-4-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-11-methyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
SMILESCOc1ccc(OCc2ccc(-c3nc4c5sc6nc(C(F)F)cc(C)c6c5ncn4n3)o2)cc1
InChIInChI=1S/C24H17F2N5O3S/c1-12-9-16(21(25)26)28-24-18(12)19-20(35-24)23-29-22(30-31(23)11-27-19)17-8-7-15(34-17)10-33-14-5-3-13(32-2)4-6-14/h3-9,11,21H,10H2,1-2H3
InChIKeyYWAAJFCOPFOORL-UHFFFAOYSA-N
MW493.50 g/mol
LogP5.98
Rot. Bonds6

About 13-(difluoromethyl)-4-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-11-methyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene

13-(difluoromethyl)-4-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-11-methyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene (PubChem CID 19589830) has the molecular formula C24H17F2N5O3S and a molecular weight of 493.50 g/mol. Its IUPAC name is 13-(difluoromethyl)-4-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-11-methyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene.

Molecular Properties

Compound Name13-(difluoromethyl)-4-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-11-methyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
PubChem CID19589830
Molecular FormulaC24H17F2N5O3S
Molecular Weight493.50 g/mol
Exact Mass493.10
IUPAC Name13-(difluoromethyl)-4-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-11-methyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
SMILESCOc1ccc(OCc2ccc(-c3nc4c5sc6nc(C(F)F)cc(C)c6c5ncn4n3)o2)cc1
InChIInChI=1S/C24H17F2N5O3S/c1-12-9-16(21(25)26)28-24-18(12)19-20(35-24)23-29-22(30-31(23)11-27-19)17-8-7-15(34-17)10-33-14-5-3-13(32-2)4-6-14/h3-9,11,21H,10H2,1-2H3
InChIKeyYWAAJFCOPFOORL-UHFFFAOYSA-N
XLogP5.98
TPSA87.57 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.50
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 13-(difluoromethyl)-4-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-11-methyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-(difluoromethyl)-4-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-11-methyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene?
The IUPAC name of 13-(difluoromethyl)-4-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-11-methyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene (CID 19589830) is 13-(difluoromethyl)-4-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-11-methyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene.
What is the SMILES notation for 13-(difluoromethyl)-4-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-11-methyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene?
The canonical SMILES for 13-(difluoromethyl)-4-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-11-methyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene is COc1ccc(OCc2ccc(-c3nc4c5sc6nc(C(F)F)cc(C)c6c5ncn4n3)o2)cc1.
What is the InChIKey of 13-(difluoromethyl)-4-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-11-methyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene?
The InChIKey is YWAAJFCOPFOORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F2N5O3S/c1-12-9-16(21(25)26)28-24-18(12)19-20(35-24)23-29-22(30-31(23)11-27-19)17-8-7-15(34-17)10-33-14-5-3-13(32-2)4-6-14/h3-9,11,21H,10H2,1-2H3.
What are the key properties of 13-(difluoromethyl)-4-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-11-methyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene?
13-(difluoromethyl)-4-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-11-methyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene has a molecular weight of 493.50 g/mol, XLogP of 5.98, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(difluoromethyl)-4-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-11-methyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene is sourced from PubChem (CID 19589830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).