13-(difluoromethyl)-4-[5-[(3,4-dimethylphenoxy)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

C25H19F2N5O2S — CID 19589849

IUPAC13-(difluoromethyl)-4-[5-[(3,4-dimethylphenoxy)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
SMILESCc1ccc(OCc2ccc(-c3nc4c5sc6nc(C(F)F)cc(C)c6c5ncn4n3)o2)cc1C
InChIInChI=1S/C25H19F2N5O2S/c1-12-4-5-15(8-13(12)2)33-10-16-6-7-18(34-16)23-30-24-21-20(28-11-32(24)31-23)19-14(3)9-17(22(26)27)29-25(19)35-21/h4-9,11,22H,10H2,1-3H3
InChIKeyXULMFOYCOCZHTQ-UHFFFAOYSA-N
MW491.52 g/mol
LogP6.59
Rot. Bonds5

About 13-(difluoromethyl)-4-[5-[(3,4-dimethylphenoxy)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-[(3,4-dimethylphenoxy)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 19589849) has the molecular formula C25H19F2N5O2S and a molecular weight of 491.52 g/mol. Its IUPAC name is 13-(difluoromethyl)-4-[5-[(3,4-dimethylphenoxy)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-[(3,4-dimethylphenoxy)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 CID19589849
Molecular FormulaC25H19F2N5O2S
Molecular Weight491.52 g/mol
Exact Mass491.12
IUPAC Name13-(difluoromethyl)-4-[5-[(3,4-dimethylphenoxy)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
SMILESCc1ccc(OCc2ccc(-c3nc4c5sc6nc(C(F)F)cc(C)c6c5ncn4n3)o2)cc1C
InChIInChI=1S/C25H19F2N5O2S/c1-12-4-5-15(8-13(12)2)33-10-16-6-7-18(34-16)23-30-24-21-20(28-11-32(24)31-23)19-14(3)9-17(22(26)27)29-25(19)35-21/h4-9,11,22H,10H2,1-3H3
InChIKeyXULMFOYCOCZHTQ-UHFFFAOYSA-N
XLogP6.59
TPSA78.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.52
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 13-(difluoromethyl)-4-[5-[(3,4-dimethylphenoxy)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-[(3,4-dimethylphenoxy)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-[(3,4-dimethylphenoxy)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 19589849) is 13-(difluoromethyl)-4-[5-[(3,4-dimethylphenoxy)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-[(3,4-dimethylphenoxy)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-[(3,4-dimethylphenoxy)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 Cc1ccc(OCc2ccc(-c3nc4c5sc6nc(C(F)F)cc(C)c6c5ncn4n3)o2)cc1C.
What is the InChIKey of 13-(difluoromethyl)-4-[5-[(3,4-dimethylphenoxy)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 XULMFOYCOCZHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F2N5O2S/c1-12-4-5-15(8-13(12)2)33-10-16-6-7-18(34-16)23-30-24-21-20(28-11-32(24)31-23)19-14(3)9-17(22(26)27)29-25(19)35-21/h4-9,11,22H,10H2,1-3H3.
What are the key properties of 13-(difluoromethyl)-4-[5-[(3,4-dimethylphenoxy)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-[(3,4-dimethylphenoxy)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 491.52 g/mol, XLogP of 6.59, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(difluoromethyl)-4-[5-[(3,4-dimethylphenoxy)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 19589849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).