4-[2-(12-chloro-4-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)ethyl]thiomorpholine;6,6-difluoro-4,12-dimethyl-8-(2-pyrrolidin-1-ylethyl)-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;8-[2-(2,6-dimethylpiperazin-1-yl)ethyl]-4,12-dimethyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene

C55H78ClF2N13S — CID 161004947

IUPAC4-[2-(12-chloro-4-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)ethyl]thiomorpholine;6,6-difluoro-4,12-dimethyl-8-(2-pyrrolidin-1-ylethyl)-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;8-[2-(2,6-dimethylpiperazin-1-yl)ethyl]-4,12-dimethyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene
SMILESCN1CCc2c(c3cc(Cl)cnc3n2CCN2CCSCC2)C1.Cc1cc2c3c(n(CCN4CCCC4)c2cn1)C(F)(F)CN(C)C3.Cc1ccc2c(n1)c1c(n2CCN2C(C)CNCC2C)CCN(C)C1
InChIInChI=1S/C20H31N5.C18H24F2N4.C17H23ClN4S/c1-14-5-6-19-20(22-14)17-13-23(4)8-7-18(17)25(19)10-9-24-15(2)11-21-12-16(24)3;1-13-9-14-15-11-22(2)12-18(19,20)17(15)24(16(14)10-21-13)8-7-23-5-3-4-6-23;1-20-3-2-16-15(12-20)14-10-13(18)11-19-17(14)22(16)5-4-21-6-8-23-9-7-21/h5-6,15-16,21H,7-13H2,1-4H3;9-10H,3-8,11-12H2,1-2H3;10-11H,2-9,12H2,1H3
InChIKeyTWJOGJBBPUGYHJ-UHFFFAOYSA-N
MW1026.84 g/mol
LogP7.72
Rot. Bonds9

About 4-[2-(12-chloro-4-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)ethyl]thiomorpholine;6,6-difluoro-4,12-dimethyl-8-(2-pyrrolidin-1-ylethyl)-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;8-[2-(2,6-dimethylpiperazin-1-yl)ethyl]-4,12-dimethyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene

4-[2-(12-chloro-4-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)ethyl]thiomorpholine;6,6-difluoro-4,12-dimethyl-8-(2-pyrrolidin-1-ylethyl)-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;8-[2-(2,6-dimethylpiperazin-1-yl)ethyl]-4,12-dimethyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene (PubChem CID 161004947) has the molecular formula C55H78ClF2N13S and a molecular weight of 1026.84 g/mol. Its IUPAC name is 4-[2-(12-chloro-4-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)ethyl]thiomorpholine;6,6-difluoro-4,12-dimethyl-8-(2-pyrrolidin-1-ylethyl)-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;8-[2-(2,6-dimethylpiperazin-1-yl)ethyl]-4,12-dimethyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene.

Molecular Properties

Compound Name4-[2-(12-chloro-4-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)ethyl]thiomorpholine;6,6-difluoro-4,12-dimethyl-8-(2-pyrrolidin-1-ylethyl)-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;8-[2-(2,6-dimethylpiperazin-1-yl)ethyl]-4,12-dimethyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene
PubChem CID161004947
Molecular FormulaC55H78ClF2N13S
Molecular Weight1026.84 g/mol
Exact Mass1025.59
IUPAC Name4-[2-(12-chloro-4-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)ethyl]thiomorpholine;6,6-difluoro-4,12-dimethyl-8-(2-pyrrolidin-1-ylethyl)-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;8-[2-(2,6-dimethylpiperazin-1-yl)ethyl]-4,12-dimethyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene
SMILESCN1CCc2c(c3cc(Cl)cnc3n2CCN2CCSCC2)C1.Cc1cc2c3c(n(CCN4CCCC4)c2cn1)C(F)(F)CN(C)C3.Cc1ccc2c(n1)c1c(n2CCN2C(C)CNCC2C)CCN(C)C1
InChIInChI=1S/C20H31N5.C18H24F2N4.C17H23ClN4S/c1-14-5-6-19-20(22-14)17-13-23(4)8-7-18(17)25(19)10-9-24-15(2)11-21-12-16(24)3;1-13-9-14-15-11-22(2)12-18(19,20)17(15)24(16(14)10-21-13)8-7-23-5-3-4-6-23;1-20-3-2-16-15(12-20)14-10-13(18)11-19-17(14)22(16)5-4-21-6-8-23-9-7-21/h5-6,15-16,21H,7-13H2,1-4H3;9-10H,3-8,11-12H2,1-2H3;10-11H,2-9,12H2,1H3
InChIKeyTWJOGJBBPUGYHJ-UHFFFAOYSA-N
XLogP7.72
TPSA84.93 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001026.84
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze 4-[2-(12-chloro-4-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)ethyl]thiomorpholine;6,6-difluoro-4,12-dimethyl-8-(2-pyrrolidin-1-ylethyl)-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;8-[2-(2,6-dimethylpiperazin-1-yl)ethyl]-4,12-dimethyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(12-chloro-4-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)ethyl]thiomorpholine;6,6-difluoro-4,12-dimethyl-8-(2-pyrrolidin-1-ylethyl)-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;8-[2-(2,6-dimethylpiperazin-1-yl)ethyl]-4,12-dimethyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene?
The IUPAC name of 4-[2-(12-chloro-4-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)ethyl]thiomorpholine;6,6-difluoro-4,12-dimethyl-8-(2-pyrrolidin-1-ylethyl)-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;8-[2-(2,6-dimethylpiperazin-1-yl)ethyl]-4,12-dimethyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene (CID 161004947) is 4-[2-(12-chloro-4-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)ethyl]thiomorpholine;6,6-difluoro-4,12-dimethyl-8-(2-pyrrolidin-1-ylethyl)-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;8-[2-(2,6-dimethylpiperazin-1-yl)ethyl]-4,12-dimethyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene.
What is the SMILES notation for 4-[2-(12-chloro-4-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)ethyl]thiomorpholine;6,6-difluoro-4,12-dimethyl-8-(2-pyrrolidin-1-ylethyl)-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;8-[2-(2,6-dimethylpiperazin-1-yl)ethyl]-4,12-dimethyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene?
The canonical SMILES for 4-[2-(12-chloro-4-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)ethyl]thiomorpholine;6,6-difluoro-4,12-dimethyl-8-(2-pyrrolidin-1-ylethyl)-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;8-[2-(2,6-dimethylpiperazin-1-yl)ethyl]-4,12-dimethyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene is CN1CCc2c(c3cc(Cl)cnc3n2CCN2CCSCC2)C1.Cc1cc2c3c(n(CCN4CCCC4)c2cn1)C(F)(F)CN(C)C3.Cc1ccc2c(n1)c1c(n2CCN2C(C)CNCC2C)CCN(C)C1.
What is the InChIKey of 4-[2-(12-chloro-4-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)ethyl]thiomorpholine;6,6-difluoro-4,12-dimethyl-8-(2-pyrrolidin-1-ylethyl)-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;8-[2-(2,6-dimethylpiperazin-1-yl)ethyl]-4,12-dimethyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene?
The InChIKey is TWJOGJBBPUGYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5.C18H24F2N4.C17H23ClN4S/c1-14-5-6-19-20(22-14)17-13-23(4)8-7-18(17)25(19)10-9-24-15(2)11-21-12-16(24)3;1-13-9-14-15-11-22(2)12-18(19,20)17(15)24(16(14)10-21-13)8-7-23-5-3-4-6-23;1-20-3-2-16-15(12-20)14-10-13(18)11-19-17(14)22(16)5-4-21-6-8-23-9-7-21/h5-6,15-16,21H,7-13H2,1-4H3;9-10H,3-8,11-12H2,1-2H3;10-11H,2-9,12H2,1H3.
What are the key properties of 4-[2-(12-chloro-4-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)ethyl]thiomorpholine;6,6-difluoro-4,12-dimethyl-8-(2-pyrrolidin-1-ylethyl)-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;8-[2-(2,6-dimethylpiperazin-1-yl)ethyl]-4,12-dimethyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene?
4-[2-(12-chloro-4-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)ethyl]thiomorpholine;6,6-difluoro-4,12-dimethyl-8-(2-pyrrolidin-1-ylethyl)-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;8-[2-(2,6-dimethylpiperazin-1-yl)ethyl]-4,12-dimethyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene has a molecular weight of 1026.84 g/mol, XLogP of 7.72, 9 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(12-chloro-4-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)ethyl]thiomorpholine;6,6-difluoro-4,12-dimethyl-8-(2-pyrrolidin-1-ylethyl)-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;8-[2-(2,6-dimethylpiperazin-1-yl)ethyl]-4,12-dimethyl-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene is sourced from PubChem (CID 161004947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).