13-(difluoromethyl)-4-(methoxymethyl)-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

C19H13F2N5OS — CID 19589719

IUPAC13-(difluoromethyl)-4-(methoxymethyl)-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
SMILESCOCc1nc2c3sc4nc(C(F)F)cc(-c5ccccc5)c4c3ncn2n1
InChIInChI=1S/C19H13F2N5OS/c1-27-8-13-24-18-16-15(22-9-26(18)25-13)14-11(10-5-3-2-4-6-10)7-12(17(20)21)23-19(14)28-16/h2-7,9,17H,8H2,1H3
InChIKeyZTOQEAYKGLXYLE-UHFFFAOYSA-N
MW397.41 g/mol
LogP4.64
Rot. Bonds4

About 13-(difluoromethyl)-4-(methoxymethyl)-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

13-(difluoromethyl)-4-(methoxymethyl)-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 19589719) has the molecular formula C19H13F2N5OS and a molecular weight of 397.41 g/mol. Its IUPAC name is 13-(difluoromethyl)-4-(methoxymethyl)-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 Name13-(difluoromethyl)-4-(methoxymethyl)-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 CID19589719
Molecular FormulaC19H13F2N5OS
Molecular Weight397.41 g/mol
Exact Mass397.08
IUPAC Name13-(difluoromethyl)-4-(methoxymethyl)-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
SMILESCOCc1nc2c3sc4nc(C(F)F)cc(-c5ccccc5)c4c3ncn2n1
InChIInChI=1S/C19H13F2N5OS/c1-27-8-13-24-18-16-15(22-9-26(18)25-13)14-11(10-5-3-2-4-6-10)7-12(17(20)21)23-19(14)28-16/h2-7,9,17H,8H2,1H3
InChIKeyZTOQEAYKGLXYLE-UHFFFAOYSA-N
XLogP4.64
TPSA65.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 13-(difluoromethyl)-4-(methoxymethyl)-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 13-(difluoromethyl)-4-(methoxymethyl)-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 13-(difluoromethyl)-4-(methoxymethyl)-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 19589719) is 13-(difluoromethyl)-4-(methoxymethyl)-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 13-(difluoromethyl)-4-(methoxymethyl)-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 13-(difluoromethyl)-4-(methoxymethyl)-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 COCc1nc2c3sc4nc(C(F)F)cc(-c5ccccc5)c4c3ncn2n1.
What is the InChIKey of 13-(difluoromethyl)-4-(methoxymethyl)-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 ZTOQEAYKGLXYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F2N5OS/c1-27-8-13-24-18-16-15(22-9-26(18)25-13)14-11(10-5-3-2-4-6-10)7-12(17(20)21)23-19(14)28-16/h2-7,9,17H,8H2,1H3.
What are the key properties of 13-(difluoromethyl)-4-(methoxymethyl)-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?
13-(difluoromethyl)-4-(methoxymethyl)-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 397.41 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(difluoromethyl)-4-(methoxymethyl)-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 19589719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).