N-[4-[(4-chloro-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl)methyl]-1-oxo-1,4-thiazinan-1-ylidene]-2,2,2-trifluoroacetamide

C20H20ClF3N6O4S — CID 126621021

IUPACN-[4-[(4-chloro-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl)methyl]-1-oxo-1,4-thiazinan-1-ylidene]-2,2,2-trifluoroacetamide
SMILESO=C(N=S1(=O)CCN(Cc2cnc3oc4c(N5CCOCC5)nc(Cl)nc4c3c2)CC1)C(F)(F)F
InChIInChI=1S/C20H20ClF3N6O4S/c21-19-26-14-13-9-12(11-29-3-7-35(32,8-4-29)28-18(31)20(22,23)24)10-25-17(13)34-15(14)16(27-19)30-1-5-33-6-2-30/h9-10H,1-8,11H2
InChIKeyQGXLDXKZDJBONM-UHFFFAOYSA-N
MW532.93 g/mol
LogP2.63
Rot. Bonds3

About N-[4-[(4-chloro-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl)methyl]-1-oxo-1,4-thiazinan-1-ylidene]-2,2,2-trifluoroacetamide

N-[4-[(4-chloro-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl)methyl]-1-oxo-1,4-thiazinan-1-ylidene]-2,2,2-trifluoroacetamide (PubChem CID 126621021) has the molecular formula C20H20ClF3N6O4S and a molecular weight of 532.93 g/mol. Its IUPAC name is N-[4-[(4-chloro-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl)methyl]-1-oxo-1,4-thiazinan-1-ylidene]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[4-[(4-chloro-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl)methyl]-1-oxo-1,4-thiazinan-1-ylidene]-2,2,2-trifluoroacetamide
PubChem CID126621021
Molecular FormulaC20H20ClF3N6O4S
Molecular Weight532.93 g/mol
Exact Mass532.09
IUPAC NameN-[4-[(4-chloro-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl)methyl]-1-oxo-1,4-thiazinan-1-ylidene]-2,2,2-trifluoroacetamide
SMILESO=C(N=S1(=O)CCN(Cc2cnc3oc4c(N5CCOCC5)nc(Cl)nc4c3c2)CC1)C(F)(F)F
InChIInChI=1S/C20H20ClF3N6O4S/c21-19-26-14-13-9-12(11-29-3-7-35(32,8-4-29)28-18(31)20(22,23)24)10-25-17(13)34-15(14)16(27-19)30-1-5-33-6-2-30/h9-10H,1-8,11H2
InChIKeyQGXLDXKZDJBONM-UHFFFAOYSA-N
XLogP2.63
TPSA114.02 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.93
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze N-[4-[(4-chloro-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl)methyl]-1-oxo-1,4-thiazinan-1-ylidene]-2,2,2-trifluoroacetamide with MolForge

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Related Compounds

12-bromo-4-chloro-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-chloro-6,12-dimorpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;morpholine
CID 161359604
4-[[4-(6-chloro-1H-indol-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]methyl]-1,4-thiazinane 1-oxide
CID 126621042
4-(1H-indol-4-yl)-6-morpholin-4-yl-12-(piperidin-1-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 50992383
4-[[4-(2,3-dihydro-1H-inden-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]methyl]-1,4-thiazinane 1-oxide
CID 159515916
4-(1H-inden-4-yl)-12-[(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)methyl]-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 134544234
4-[[4-(1H-indol-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]methyl]-1,4-thiazinane 1-oxide
CID 126621071
4-chloro-12-[(3-methoxyazetidin-1-yl)methyl]-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-(6-fluoro-1H-indol-4-yl)-12-[(3-methoxyazetidin-1-yl)methyl]-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
CID 159406063
2-chloro-4-morpholin-4-ylfuro[3,2-d]pyrimidine-6-carboxamide
CID 86618417
4-[[4-(5-methoxy-1H-indol-4-yl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl]methyl]-1,4-thiazinane 1-oxide
CID 126621049
(3E,5E)-5-[12-(aminomethyl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-N,4-bis(ethenyl)octa-1,3,5,7-tetraen-3-amine
CID 138496301
6-morpholin-4-yl-12-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 175734829
4-(6-fluoro-1H-inden-4-yl)-12-[(3-methoxyazetidin-1-yl)methyl]-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 159323055

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-chloro-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl)methyl]-1-oxo-1,4-thiazinan-1-ylidene]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[4-[(4-chloro-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl)methyl]-1-oxo-1,4-thiazinan-1-ylidene]-2,2,2-trifluoroacetamide (CID 126621021) is N-[4-[(4-chloro-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl)methyl]-1-oxo-1,4-thiazinan-1-ylidene]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[4-[(4-chloro-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl)methyl]-1-oxo-1,4-thiazinan-1-ylidene]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[4-[(4-chloro-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl)methyl]-1-oxo-1,4-thiazinan-1-ylidene]-2,2,2-trifluoroacetamide is O=C(N=S1(=O)CCN(Cc2cnc3oc4c(N5CCOCC5)nc(Cl)nc4c3c2)CC1)C(F)(F)F.
What is the InChIKey of N-[4-[(4-chloro-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl)methyl]-1-oxo-1,4-thiazinan-1-ylidene]-2,2,2-trifluoroacetamide?
The InChIKey is QGXLDXKZDJBONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3N6O4S/c21-19-26-14-13-9-12(11-29-3-7-35(32,8-4-29)28-18(31)20(22,23)24)10-25-17(13)34-15(14)16(27-19)30-1-5-33-6-2-30/h9-10H,1-8,11H2.
What are the key properties of N-[4-[(4-chloro-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl)methyl]-1-oxo-1,4-thiazinan-1-ylidene]-2,2,2-trifluoroacetamide?
N-[4-[(4-chloro-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl)methyl]-1-oxo-1,4-thiazinan-1-ylidene]-2,2,2-trifluoroacetamide has a molecular weight of 532.93 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-chloro-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl)methyl]-1-oxo-1,4-thiazinan-1-ylidene]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 126621021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).