13-(difluoromethyl)-11-methyl-4-[(4-phenylphenoxy)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

C25H17F2N5OS — CID 19589802

IUPAC13-(difluoromethyl)-11-methyl-4-[(4-phenylphenoxy)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
SMILESCc1cc(C(F)F)nc2sc3c(ncn4nc(COc5ccc(-c6ccccc6)cc5)nc34)c12
InChIInChI=1S/C25H17F2N5OS/c1-14-11-18(23(26)27)29-25-20(14)21-22(34-25)24-30-19(31-32(24)13-28-21)12-33-17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-11,13,23H,12H2,1H3
InChIKeyPLBCFHRNCDCYIW-UHFFFAOYSA-N
MW473.51 g/mol
LogP6.38
Rot. Bonds5

About 13-(difluoromethyl)-11-methyl-4-[(4-phenylphenoxy)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)-11-methyl-4-[(4-phenylphenoxy)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 19589802) has the molecular formula C25H17F2N5OS and a molecular weight of 473.51 g/mol. Its IUPAC name is 13-(difluoromethyl)-11-methyl-4-[(4-phenylphenoxy)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)-11-methyl-4-[(4-phenylphenoxy)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 CID19589802
Molecular FormulaC25H17F2N5OS
Molecular Weight473.51 g/mol
Exact Mass473.11
IUPAC Name13-(difluoromethyl)-11-methyl-4-[(4-phenylphenoxy)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
SMILESCc1cc(C(F)F)nc2sc3c(ncn4nc(COc5ccc(-c6ccccc6)cc5)nc34)c12
InChIInChI=1S/C25H17F2N5OS/c1-14-11-18(23(26)27)29-25-20(14)21-22(34-25)24-30-19(31-32(24)13-28-21)12-33-17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-11,13,23H,12H2,1H3
InChIKeyPLBCFHRNCDCYIW-UHFFFAOYSA-N
XLogP6.38
TPSA65.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.51
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 13-(difluoromethyl)-11-methyl-4-[(4-phenylphenoxy)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)-11-methyl-4-[(4-phenylphenoxy)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)-11-methyl-4-[(4-phenylphenoxy)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 19589802) is 13-(difluoromethyl)-11-methyl-4-[(4-phenylphenoxy)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)-11-methyl-4-[(4-phenylphenoxy)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)-11-methyl-4-[(4-phenylphenoxy)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 Cc1cc(C(F)F)nc2sc3c(ncn4nc(COc5ccc(-c6ccccc6)cc5)nc34)c12.
What is the InChIKey of 13-(difluoromethyl)-11-methyl-4-[(4-phenylphenoxy)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 PLBCFHRNCDCYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F2N5OS/c1-14-11-18(23(26)27)29-25-20(14)21-22(34-25)24-30-19(31-32(24)13-28-21)12-33-17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-11,13,23H,12H2,1H3.
What are the key properties of 13-(difluoromethyl)-11-methyl-4-[(4-phenylphenoxy)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)-11-methyl-4-[(4-phenylphenoxy)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 473.51 g/mol, XLogP of 6.38, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(difluoromethyl)-11-methyl-4-[(4-phenylphenoxy)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 19589802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).