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

C27H28N6O3S — CID 126621033

IUPAC4-[[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
SMILESCc1ccc2[nH]ccc2c1-c1nc(N2CCOCC2)c2oc3ncc(CN4CCS(=O)CC4)cc3c2n1
InChIInChI=1S/C27H28N6O3S/c1-17-2-3-21-19(4-5-28-21)22(17)25-30-23-20-14-18(16-32-8-12-37(34)13-9-32)15-29-27(20)36-24(23)26(31-25)33-6-10-35-11-7-33/h2-5,14-15,28H,6-13,16H2,1H3
InChIKeyPDOPWYVSMAKTKI-UHFFFAOYSA-N
MW516.63 g/mol
LogP3.63
Rot. Bonds4

About 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-[[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 (PubChem CID 126621033) has the molecular formula C27H28N6O3S and a molecular weight of 516.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[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
PubChem CID126621033
Molecular FormulaC27H28N6O3S
Molecular Weight516.63 g/mol
Exact Mass516.19
IUPAC Name4-[[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
SMILESCc1ccc2[nH]ccc2c1-c1nc(N2CCOCC2)c2oc3ncc(CN4CCS(=O)CC4)cc3c2n1
InChIInChI=1S/C27H28N6O3S/c1-17-2-3-21-19(4-5-28-21)22(17)25-30-23-20-14-18(16-32-8-12-37(34)13-9-32)15-29-27(20)36-24(23)26(31-25)33-6-10-35-11-7-33/h2-5,14-15,28H,6-13,16H2,1H3
InChIKeyPDOPWYVSMAKTKI-UHFFFAOYSA-N
XLogP3.63
TPSA100.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.63
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 126621033) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc2[nH]ccc2c1-c1nc(N2CCOCC2)c2oc3ncc(CN4CCS(=O)CC4)cc3c2n1.
What is the InChIKey of 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?
The InChIKey is PDOPWYVSMAKTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O3S/c1-17-2-3-21-19(4-5-28-21)22(17)25-30-23-20-14-18(16-32-8-12-37(34)13-9-32)15-29-27(20)36-24(23)26(31-25)33-6-10-35-11-7-33/h2-5,14-15,28H,6-13,16H2,1H3.
What are the key properties of 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-[[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 has a molecular weight of 516.63 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126621033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).