4-[5-[(4-tert-butylphenoxy)methyl]furan-2-yl]-13-(difluoromethyl)-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

C27H23F2N5O2S — CID 19589928

IUPAC4-[5-[(4-tert-butylphenoxy)methyl]furan-2-yl]-13-(difluoromethyl)-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
SMILESCc1cc(C(F)F)nc2sc3c(ncn4nc(-c5ccc(COc6ccc(C(C)(C)C)cc6)o5)nc34)c12
InChIInChI=1S/C27H23F2N5O2S/c1-14-11-18(23(28)29)31-26-20(14)21-22(37-26)25-32-24(33-34(25)13-30-21)19-10-9-17(36-19)12-35-16-7-5-15(6-8-16)27(2,3)4/h5-11,13,23H,12H2,1-4H3
InChIKeyILUNMVGVCJVJIS-UHFFFAOYSA-N
MW519.58 g/mol
LogP7.27
Rot. Bonds5

About 4-[5-[(4-tert-butylphenoxy)methyl]furan-2-yl]-13-(difluoromethyl)-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

4-[5-[(4-tert-butylphenoxy)methyl]furan-2-yl]-13-(difluoromethyl)-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 19589928) has the molecular formula C27H23F2N5O2S and a molecular weight of 519.58 g/mol. Its IUPAC name is 4-[5-[(4-tert-butylphenoxy)methyl]furan-2-yl]-13-(difluoromethyl)-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 Name4-[5-[(4-tert-butylphenoxy)methyl]furan-2-yl]-13-(difluoromethyl)-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 CID19589928
Molecular FormulaC27H23F2N5O2S
Molecular Weight519.58 g/mol
Exact Mass519.15
IUPAC Name4-[5-[(4-tert-butylphenoxy)methyl]furan-2-yl]-13-(difluoromethyl)-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
SMILESCc1cc(C(F)F)nc2sc3c(ncn4nc(-c5ccc(COc6ccc(C(C)(C)C)cc6)o5)nc34)c12
InChIInChI=1S/C27H23F2N5O2S/c1-14-11-18(23(28)29)31-26-20(14)21-22(37-26)25-32-24(33-34(25)13-30-21)19-10-9-17(36-19)12-35-16-7-5-15(6-8-16)27(2,3)4/h5-11,13,23H,12H2,1-4H3
InChIKeyILUNMVGVCJVJIS-UHFFFAOYSA-N
XLogP7.27
TPSA78.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.58
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[5-[(4-tert-butylphenoxy)methyl]furan-2-yl]-13-(difluoromethyl)-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 4-[5-[(4-tert-butylphenoxy)methyl]furan-2-yl]-13-(difluoromethyl)-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 4-[5-[(4-tert-butylphenoxy)methyl]furan-2-yl]-13-(difluoromethyl)-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 19589928) is 4-[5-[(4-tert-butylphenoxy)methyl]furan-2-yl]-13-(difluoromethyl)-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 4-[5-[(4-tert-butylphenoxy)methyl]furan-2-yl]-13-(difluoromethyl)-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 4-[5-[(4-tert-butylphenoxy)methyl]furan-2-yl]-13-(difluoromethyl)-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 Cc1cc(C(F)F)nc2sc3c(ncn4nc(-c5ccc(COc6ccc(C(C)(C)C)cc6)o5)nc34)c12.
What is the InChIKey of 4-[5-[(4-tert-butylphenoxy)methyl]furan-2-yl]-13-(difluoromethyl)-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 ILUNMVGVCJVJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2N5O2S/c1-14-11-18(23(28)29)31-26-20(14)21-22(37-26)25-32-24(33-34(25)13-30-21)19-10-9-17(36-19)12-35-16-7-5-15(6-8-16)27(2,3)4/h5-11,13,23H,12H2,1-4H3.
What are the key properties of 4-[5-[(4-tert-butylphenoxy)methyl]furan-2-yl]-13-(difluoromethyl)-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?
4-[5-[(4-tert-butylphenoxy)methyl]furan-2-yl]-13-(difluoromethyl)-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 519.58 g/mol, XLogP of 7.27, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(4-tert-butylphenoxy)methyl]furan-2-yl]-13-(difluoromethyl)-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 19589928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).