12-chloro-8-ethyl-16-ethylsulfanyl-13-fluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene;ethane

C19H27ClFN5S — CID 169254863

IUPAC12-chloro-8-ethyl-16-ethylsulfanyl-13-fluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene;ethane
SMILESCC.CCSc1nc2c3c(nc(Cl)c(F)c3n1)CC(CC)C1CNCCN21
InChIInChI=1S/C17H21ClFN5S.C2H6/c1-3-9-7-10-12-14(13(19)15(18)21-10)22-17(25-4-2)23-16(12)24-6-5-20-8-11(9)24;1-2/h9,11,20H,3-8H2,1-2H3;1-2H3
InChIKeyKUTXOGNWSVTZOP-UHFFFAOYSA-N
MW411.98 g/mol
LogP4.32
Rot. Bonds3

About 12-chloro-8-ethyl-16-ethylsulfanyl-13-fluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene;ethane

12-chloro-8-ethyl-16-ethylsulfanyl-13-fluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene;ethane (PubChem CID 169254863) has the molecular formula C19H27ClFN5S and a molecular weight of 411.98 g/mol. Its IUPAC name is 12-chloro-8-ethyl-16-ethylsulfanyl-13-fluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene;ethane.

Molecular Properties

Compound Name12-chloro-8-ethyl-16-ethylsulfanyl-13-fluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene;ethane
PubChem CID169254863
Molecular FormulaC19H27ClFN5S
Molecular Weight411.98 g/mol
Exact Mass411.17
IUPAC Name12-chloro-8-ethyl-16-ethylsulfanyl-13-fluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene;ethane
SMILESCC.CCSc1nc2c3c(nc(Cl)c(F)c3n1)CC(CC)C1CNCCN21
InChIInChI=1S/C17H21ClFN5S.C2H6/c1-3-9-7-10-12-14(13(19)15(18)21-10)22-17(25-4-2)23-16(12)24-6-5-20-8-11(9)24;1-2/h9,11,20H,3-8H2,1-2H3;1-2H3
InChIKeyKUTXOGNWSVTZOP-UHFFFAOYSA-N
XLogP4.32
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.98
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 12-chloro-8-ethyl-16-ethylsulfanyl-13-fluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-chloro-8-ethyl-16-ethylsulfanyl-13-fluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene;ethane?
The IUPAC name of 12-chloro-8-ethyl-16-ethylsulfanyl-13-fluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene;ethane (CID 169254863) is 12-chloro-8-ethyl-16-ethylsulfanyl-13-fluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene;ethane.
What is the SMILES notation for 12-chloro-8-ethyl-16-ethylsulfanyl-13-fluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene;ethane?
The canonical SMILES for 12-chloro-8-ethyl-16-ethylsulfanyl-13-fluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene;ethane is CC.CCSc1nc2c3c(nc(Cl)c(F)c3n1)CC(CC)C1CNCCN21.
What is the InChIKey of 12-chloro-8-ethyl-16-ethylsulfanyl-13-fluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene;ethane?
The InChIKey is KUTXOGNWSVTZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClFN5S.C2H6/c1-3-9-7-10-12-14(13(19)15(18)21-10)22-17(25-4-2)23-16(12)24-6-5-20-8-11(9)24;1-2/h9,11,20H,3-8H2,1-2H3;1-2H3.
What are the key properties of 12-chloro-8-ethyl-16-ethylsulfanyl-13-fluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene;ethane?
12-chloro-8-ethyl-16-ethylsulfanyl-13-fluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene;ethane has a molecular weight of 411.98 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-chloro-8-ethyl-16-ethylsulfanyl-13-fluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene;ethane is sourced from PubChem (CID 169254863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).