4-[2-(difluoromethoxy)phenyl]-13-(difluoromethyl)-11-phenyl-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

C24H13F4N5OS — CID 19589699

IUPAC4-[2-(difluoromethoxy)phenyl]-13-(difluoromethyl)-11-phenyl-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
SMILESFC(F)Oc1ccccc1-c1nc2c3sc4nc(C(F)F)cc(-c5ccccc5)c4c3ncn2n1
InChIInChI=1S/C24H13F4N5OS/c25-20(26)15-10-14(12-6-2-1-3-7-12)17-18-19(35-23(17)30-15)22-31-21(32-33(22)11-29-18)13-8-4-5-9-16(13)34-24(27)28/h1-11,20,24H
InChIKeyVSVICGZFUINXME-UHFFFAOYSA-N
MW495.46 g/mol
LogP6.76
Rot. Bonds5

About 4-[2-(difluoromethoxy)phenyl]-13-(difluoromethyl)-11-phenyl-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

4-[2-(difluoromethoxy)phenyl]-13-(difluoromethyl)-11-phenyl-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 19589699) has the molecular formula C24H13F4N5OS and a molecular weight of 495.46 g/mol. Its IUPAC name is 4-[2-(difluoromethoxy)phenyl]-13-(difluoromethyl)-11-phenyl-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 Name4-[2-(difluoromethoxy)phenyl]-13-(difluoromethyl)-11-phenyl-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 CID19589699
Molecular FormulaC24H13F4N5OS
Molecular Weight495.46 g/mol
Exact Mass495.08
IUPAC Name4-[2-(difluoromethoxy)phenyl]-13-(difluoromethyl)-11-phenyl-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
SMILESFC(F)Oc1ccccc1-c1nc2c3sc4nc(C(F)F)cc(-c5ccccc5)c4c3ncn2n1
InChIInChI=1S/C24H13F4N5OS/c25-20(26)15-10-14(12-6-2-1-3-7-12)17-18-19(35-23(17)30-15)22-31-21(32-33(22)11-29-18)13-8-4-5-9-16(13)34-24(27)28/h1-11,20,24H
InChIKeyVSVICGZFUINXME-UHFFFAOYSA-N
XLogP6.76
TPSA65.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.46
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[2-(difluoromethoxy)phenyl]-13-(difluoromethyl)-11-phenyl-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 4-[2-(difluoromethoxy)phenyl]-13-(difluoromethyl)-11-phenyl-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 4-[2-(difluoromethoxy)phenyl]-13-(difluoromethyl)-11-phenyl-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 19589699) is 4-[2-(difluoromethoxy)phenyl]-13-(difluoromethyl)-11-phenyl-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 4-[2-(difluoromethoxy)phenyl]-13-(difluoromethyl)-11-phenyl-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 4-[2-(difluoromethoxy)phenyl]-13-(difluoromethyl)-11-phenyl-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 FC(F)Oc1ccccc1-c1nc2c3sc4nc(C(F)F)cc(-c5ccccc5)c4c3ncn2n1.
What is the InChIKey of 4-[2-(difluoromethoxy)phenyl]-13-(difluoromethyl)-11-phenyl-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 VSVICGZFUINXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13F4N5OS/c25-20(26)15-10-14(12-6-2-1-3-7-12)17-18-19(35-23(17)30-15)22-31-21(32-33(22)11-29-18)13-8-4-5-9-16(13)34-24(27)28/h1-11,20,24H.
What are the key properties of 4-[2-(difluoromethoxy)phenyl]-13-(difluoromethyl)-11-phenyl-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?
4-[2-(difluoromethoxy)phenyl]-13-(difluoromethyl)-11-phenyl-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 495.46 g/mol, XLogP of 6.76, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(difluoromethoxy)phenyl]-13-(difluoromethyl)-11-phenyl-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 19589699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).