15-[(2,4-difluorophenoxy)methyl]-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,14,16-pentaene

C19H16F2N4OS — CID 19573421

IUPAC15-[(2,4-difluorophenoxy)methyl]-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,14,16-pentaene
SMILESFc1ccc(OCc2nc3c4c5c(sc4ncn3n2)CCCCC5)c(F)c1
InChIInChI=1S/C19H16F2N4OS/c20-11-6-7-14(13(21)8-11)26-9-16-23-18-17-12-4-2-1-3-5-15(12)27-19(17)22-10-25(18)24-16/h6-8,10H,1-5,9H2
InChIKeyIZVKTNWIGVEHMA-UHFFFAOYSA-N
MW386.43 g/mol
LogP4.47
Rot. Bonds3

About 15-[(2,4-difluorophenoxy)methyl]-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,14,16-pentaene

15-[(2,4-difluorophenoxy)methyl]-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,14,16-pentaene (PubChem CID 19573421) has the molecular formula C19H16F2N4OS and a molecular weight of 386.43 g/mol. Its IUPAC name is 15-[(2,4-difluorophenoxy)methyl]-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,14,16-pentaene.

Molecular Properties

Compound Name15-[(2,4-difluorophenoxy)methyl]-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,14,16-pentaene
PubChem CID19573421
Molecular FormulaC19H16F2N4OS
Molecular Weight386.43 g/mol
Exact Mass386.10
IUPAC Name15-[(2,4-difluorophenoxy)methyl]-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,14,16-pentaene
SMILESFc1ccc(OCc2nc3c4c5c(sc4ncn3n2)CCCCC5)c(F)c1
InChIInChI=1S/C19H16F2N4OS/c20-11-6-7-14(13(21)8-11)26-9-16-23-18-17-12-4-2-1-3-5-15(12)27-19(17)22-10-25(18)24-16/h6-8,10H,1-5,9H2
InChIKeyIZVKTNWIGVEHMA-UHFFFAOYSA-N
XLogP4.47
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 15-[(2,4-difluorophenoxy)methyl]-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,14,16-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-[(2,4-difluorophenoxy)methyl]-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,14,16-pentaene?
The IUPAC name of 15-[(2,4-difluorophenoxy)methyl]-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,14,16-pentaene (CID 19573421) is 15-[(2,4-difluorophenoxy)methyl]-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,14,16-pentaene.
What is the SMILES notation for 15-[(2,4-difluorophenoxy)methyl]-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,14,16-pentaene?
The canonical SMILES for 15-[(2,4-difluorophenoxy)methyl]-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,14,16-pentaene is Fc1ccc(OCc2nc3c4c5c(sc4ncn3n2)CCCCC5)c(F)c1.
What is the InChIKey of 15-[(2,4-difluorophenoxy)methyl]-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,14,16-pentaene?
The InChIKey is IZVKTNWIGVEHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N4OS/c20-11-6-7-14(13(21)8-11)26-9-16-23-18-17-12-4-2-1-3-5-15(12)27-19(17)22-10-25(18)24-16/h6-8,10H,1-5,9H2.
What are the key properties of 15-[(2,4-difluorophenoxy)methyl]-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,14,16-pentaene?
15-[(2,4-difluorophenoxy)methyl]-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,14,16-pentaene has a molecular weight of 386.43 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 15-[(2,4-difluorophenoxy)methyl]-9-thia-11,13,14,16-tetrazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,14,16-pentaene is sourced from PubChem (CID 19573421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).