13-[(3,4-difluorophenyl)methyl]-10-methylsulfanyl-2,3,4,5,9,11,13-heptazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene

C19H13F2N7S — CID 53258398

IUPAC13-[(3,4-difluorophenyl)methyl]-10-methylsulfanyl-2,3,4,5,9,11,13-heptazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene
SMILESCSc1ncc2c(n1)N(Cc1ccc(F)c(F)c1)c1ccccc1-n1nnnc1-2
InChIInChI=1S/C19H13F2N7S/c1-29-19-22-9-12-17(23-19)27(10-11-6-7-13(20)14(21)8-11)15-4-2-3-5-16(15)28-18(12)24-25-26-28/h2-9H,10H2,1H3
InChIKeyLXOCTZWAFOMTNM-UHFFFAOYSA-N
MW409.43 g/mol
LogP3.77
Rot. Bonds3

About 13-[(3,4-difluorophenyl)methyl]-10-methylsulfanyl-2,3,4,5,9,11,13-heptazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene

13-[(3,4-difluorophenyl)methyl]-10-methylsulfanyl-2,3,4,5,9,11,13-heptazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene (PubChem CID 53258398) has the molecular formula C19H13F2N7S and a molecular weight of 409.43 g/mol. Its IUPAC name is 13-[(3,4-difluorophenyl)methyl]-10-methylsulfanyl-2,3,4,5,9,11,13-heptazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene.

Molecular Properties

Compound Name13-[(3,4-difluorophenyl)methyl]-10-methylsulfanyl-2,3,4,5,9,11,13-heptazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene
PubChem CID53258398
Molecular FormulaC19H13F2N7S
Molecular Weight409.43 g/mol
Exact Mass409.09
IUPAC Name13-[(3,4-difluorophenyl)methyl]-10-methylsulfanyl-2,3,4,5,9,11,13-heptazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene
SMILESCSc1ncc2c(n1)N(Cc1ccc(F)c(F)c1)c1ccccc1-n1nnnc1-2
InChIInChI=1S/C19H13F2N7S/c1-29-19-22-9-12-17(23-19)27(10-11-6-7-13(20)14(21)8-11)15-4-2-3-5-16(15)28-18(12)24-25-26-28/h2-9H,10H2,1H3
InChIKeyLXOCTZWAFOMTNM-UHFFFAOYSA-N
XLogP3.77
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.43
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 13-[(3,4-difluorophenyl)methyl]-10-methylsulfanyl-2,3,4,5,9,11,13-heptazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-[(3,4-difluorophenyl)methyl]-10-methylsulfanyl-2,3,4,5,9,11,13-heptazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene?
The IUPAC name of 13-[(3,4-difluorophenyl)methyl]-10-methylsulfanyl-2,3,4,5,9,11,13-heptazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene (CID 53258398) is 13-[(3,4-difluorophenyl)methyl]-10-methylsulfanyl-2,3,4,5,9,11,13-heptazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene.
What is the SMILES notation for 13-[(3,4-difluorophenyl)methyl]-10-methylsulfanyl-2,3,4,5,9,11,13-heptazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene?
The canonical SMILES for 13-[(3,4-difluorophenyl)methyl]-10-methylsulfanyl-2,3,4,5,9,11,13-heptazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene is CSc1ncc2c(n1)N(Cc1ccc(F)c(F)c1)c1ccccc1-n1nnnc1-2.
What is the InChIKey of 13-[(3,4-difluorophenyl)methyl]-10-methylsulfanyl-2,3,4,5,9,11,13-heptazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene?
The InChIKey is LXOCTZWAFOMTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F2N7S/c1-29-19-22-9-12-17(23-19)27(10-11-6-7-13(20)14(21)8-11)15-4-2-3-5-16(15)28-18(12)24-25-26-28/h2-9H,10H2,1H3.
What are the key properties of 13-[(3,4-difluorophenyl)methyl]-10-methylsulfanyl-2,3,4,5,9,11,13-heptazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene?
13-[(3,4-difluorophenyl)methyl]-10-methylsulfanyl-2,3,4,5,9,11,13-heptazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene has a molecular weight of 409.43 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[(3,4-difluorophenyl)methyl]-10-methylsulfanyl-2,3,4,5,9,11,13-heptazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7,9,11,14,16-octaene is sourced from PubChem (CID 53258398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).