1-(2-chloro-6-fluorophenyl)-N,N-dimethyl-N'-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)ethane-1,2-diamine

C20H22ClFN4S — CID 42909477

IUPAC1-(2-chloro-6-fluorophenyl)-N,N-dimethyl-N'-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)ethane-1,2-diamine
SMILESCc1nc(NCC(c2c(F)cccc2Cl)N(C)C)c2c3c(sc2n1)CCC3
InChIInChI=1S/C20H22ClFN4S/c1-11-24-19(17-12-6-4-9-16(12)27-20(17)25-11)23-10-15(26(2)3)18-13(21)7-5-8-14(18)22/h5,7-8,15H,4,6,9-10H2,1-3H3,(H,23,24,25)
InChIKeyRWGWHSBAODFTEA-UHFFFAOYSA-N
MW404.94 g/mol
LogP5.00
Rot. Bonds5

About 1-(2-chloro-6-fluorophenyl)-N,N-dimethyl-N'-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)ethane-1,2-diamine

1-(2-chloro-6-fluorophenyl)-N,N-dimethyl-N'-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)ethane-1,2-diamine (PubChem CID 42909477) has the molecular formula C20H22ClFN4S and a molecular weight of 404.94 g/mol. Its IUPAC name is 1-(2-chloro-6-fluorophenyl)-N,N-dimethyl-N'-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-(2-chloro-6-fluorophenyl)-N,N-dimethyl-N'-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)ethane-1,2-diamine
PubChem CID42909477
Molecular FormulaC20H22ClFN4S
Molecular Weight404.94 g/mol
Exact Mass404.12
IUPAC Name1-(2-chloro-6-fluorophenyl)-N,N-dimethyl-N'-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)ethane-1,2-diamine
SMILESCc1nc(NCC(c2c(F)cccc2Cl)N(C)C)c2c3c(sc2n1)CCC3
InChIInChI=1S/C20H22ClFN4S/c1-11-24-19(17-12-6-4-9-16(12)27-20(17)25-11)23-10-15(26(2)3)18-13(21)7-5-8-14(18)22/h5,7-8,15H,4,6,9-10H2,1-3H3,(H,23,24,25)
InChIKeyRWGWHSBAODFTEA-UHFFFAOYSA-N
XLogP5.00
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.94
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(2-chloro-6-fluorophenyl)-N,N-dimethyl-N'-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)ethane-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6-fluorophenyl)-N,N-dimethyl-N'-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)ethane-1,2-diamine?
The IUPAC name of 1-(2-chloro-6-fluorophenyl)-N,N-dimethyl-N'-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)ethane-1,2-diamine (CID 42909477) is 1-(2-chloro-6-fluorophenyl)-N,N-dimethyl-N'-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)ethane-1,2-diamine.
What is the SMILES notation for 1-(2-chloro-6-fluorophenyl)-N,N-dimethyl-N'-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)ethane-1,2-diamine?
The canonical SMILES for 1-(2-chloro-6-fluorophenyl)-N,N-dimethyl-N'-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)ethane-1,2-diamine is Cc1nc(NCC(c2c(F)cccc2Cl)N(C)C)c2c3c(sc2n1)CCC3.
What is the InChIKey of 1-(2-chloro-6-fluorophenyl)-N,N-dimethyl-N'-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)ethane-1,2-diamine?
The InChIKey is RWGWHSBAODFTEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN4S/c1-11-24-19(17-12-6-4-9-16(12)27-20(17)25-11)23-10-15(26(2)3)18-13(21)7-5-8-14(18)22/h5,7-8,15H,4,6,9-10H2,1-3H3,(H,23,24,25).
What are the key properties of 1-(2-chloro-6-fluorophenyl)-N,N-dimethyl-N'-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)ethane-1,2-diamine?
1-(2-chloro-6-fluorophenyl)-N,N-dimethyl-N'-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)ethane-1,2-diamine has a molecular weight of 404.94 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-6-fluorophenyl)-N,N-dimethyl-N'-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)ethane-1,2-diamine is sourced from PubChem (CID 42909477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).