13-(difluoromethyl)-11-methyl-4-[(2-methylphenoxy)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

C20H15F2N5OS — CID 19590182

IUPAC13-(difluoromethyl)-11-methyl-4-[(2-methylphenoxy)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
SMILESCc1ccccc1OCc1nc2c3sc4nc(C(F)F)cc(C)c4c3ncn2n1
InChIInChI=1S/C20H15F2N5OS/c1-10-5-3-4-6-13(10)28-8-14-25-19-17-16(23-9-27(19)26-14)15-11(2)7-12(18(21)22)24-20(15)29-17/h3-7,9,18H,8H2,1-2H3
InChIKeyCHBLEVJGJDQCOB-UHFFFAOYSA-N
MW411.44 g/mol
LogP5.02
Rot. Bonds4

About 13-(difluoromethyl)-11-methyl-4-[(2-methylphenoxy)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-[(2-methylphenoxy)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 19590182) has the molecular formula C20H15F2N5OS and a molecular weight of 411.44 g/mol. Its IUPAC name is 13-(difluoromethyl)-11-methyl-4-[(2-methylphenoxy)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-[(2-methylphenoxy)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 CID19590182
Molecular FormulaC20H15F2N5OS
Molecular Weight411.44 g/mol
Exact Mass411.10
IUPAC Name13-(difluoromethyl)-11-methyl-4-[(2-methylphenoxy)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
SMILESCc1ccccc1OCc1nc2c3sc4nc(C(F)F)cc(C)c4c3ncn2n1
InChIInChI=1S/C20H15F2N5OS/c1-10-5-3-4-6-13(10)28-8-14-25-19-17-16(23-9-27(19)26-14)15-11(2)7-12(18(21)22)24-20(15)29-17/h3-7,9,18H,8H2,1-2H3
InChIKeyCHBLEVJGJDQCOB-UHFFFAOYSA-N
XLogP5.02
TPSA65.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.44
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 13-(difluoromethyl)-11-methyl-4-[(2-methylphenoxy)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-[(2-methylphenoxy)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-[(2-methylphenoxy)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 19590182) is 13-(difluoromethyl)-11-methyl-4-[(2-methylphenoxy)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-[(2-methylphenoxy)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-[(2-methylphenoxy)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 Cc1ccccc1OCc1nc2c3sc4nc(C(F)F)cc(C)c4c3ncn2n1.
What is the InChIKey of 13-(difluoromethyl)-11-methyl-4-[(2-methylphenoxy)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 CHBLEVJGJDQCOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N5OS/c1-10-5-3-4-6-13(10)28-8-14-25-19-17-16(23-9-27(19)26-14)15-11(2)7-12(18(21)22)24-20(15)29-17/h3-7,9,18H,8H2,1-2H3.
What are the key properties of 13-(difluoromethyl)-11-methyl-4-[(2-methylphenoxy)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-[(2-methylphenoxy)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 411.44 g/mol, XLogP of 5.02, 4 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-[(2-methylphenoxy)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 19590182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).