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

C26H25ClN6O3S — CID 126621042

IUPAC4-[[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
SMILESO=S1CCN(Cc2cnc3oc4c(N5CCOCC5)nc(-c5cc(Cl)cc6[nH]ccc56)nc4c3c2)CC1
InChIInChI=1S/C26H25ClN6O3S/c27-17-12-19(18-1-2-28-21(18)13-17)24-30-22-20-11-16(15-32-5-9-37(34)10-6-32)14-29-26(20)36-23(22)25(31-24)33-3-7-35-8-4-33/h1-2,11-14,28H,3-10,15H2
InChIKeyVETMKMHFKPPECH-UHFFFAOYSA-N
MW537.05 g/mol
LogP3.97
Rot. Bonds4

About 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

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 (PubChem CID 126621042) has the molecular formula C26H25ClN6O3S and a molecular weight of 537.05 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[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
PubChem CID126621042
Molecular FormulaC26H25ClN6O3S
Molecular Weight537.05 g/mol
Exact Mass536.14
IUPAC Name4-[[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
SMILESO=S1CCN(Cc2cnc3oc4c(N5CCOCC5)nc(-c5cc(Cl)cc6[nH]ccc56)nc4c3c2)CC1
InChIInChI=1S/C26H25ClN6O3S/c27-17-12-19(18-1-2-28-21(18)13-17)24-30-22-20-11-16(15-32-5-9-37(34)10-6-32)14-29-26(20)36-23(22)25(31-24)33-3-7-35-8-4-33/h1-2,11-14,28H,3-10,15H2
InChIKeyVETMKMHFKPPECH-UHFFFAOYSA-N
XLogP3.97
TPSA100.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.05
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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-[[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
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
ethane;4-(6-fluoro-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-hexaene-12-carbaldehyde
CID 145260717
(1S,4S)-5-[[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]-2λ4-thia-5-azabicyclo[2.2.1]heptane 2-oxide
CID 126621100
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
4-(1H-indol-4-yl)-12-[(3-methoxypiperidin-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 123447331
4-[[4-(6-fluoro-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;N-[[4-(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]-N-methylpropan-1-amine;4-[[4-(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 1,1-dioxide;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;sulfur dioxide
CID 158425733
4-[[4-(2,3-dihydro-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;4-[[4-(1H-indol-4-yl)-6-morpholin-4-yl-8-thia-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 1,1-dioxide;4-[[4-(5-methyl-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;4-[6-morpholin-4-yl-12-[(1-oxo-1,4-thiazinan-4-yl)methyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-1,3-dihydroindol-2-one
CID 157244026
4-[4-(1H-indol-4-yl)-12-(morpholin-4-ylmethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl]morpholine
CID 66927629
4-(1H-inden-4-yl)-12-(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-hexaene
CID 118543248

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=S1CCN(Cc2cnc3oc4c(N5CCOCC5)nc(-c5cc(Cl)cc6[nH]ccc56)nc4c3c2)CC1.
What is the InChIKey of 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?
The InChIKey is VETMKMHFKPPECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN6O3S/c27-17-12-19(18-1-2-28-21(18)13-17)24-30-22-20-11-16(15-32-5-9-37(34)10-6-32)14-29-26(20)36-23(22)25(31-24)33-3-7-35-8-4-33/h1-2,11-14,28H,3-10,15H2.
What are the key properties of 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?
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 has a molecular weight of 537.05 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126621042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).