4-[[4-(5-methoxy-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

C27H30N6O4S — CID 126621047

IUPAC4-[[4-(5-methoxy-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
SMILESCOc1ccc2c(c1-c1nc(N3CCOCC3)c3oc4ncc(CN5CCS(=O)CC5)cc4c3n1)CCN2
InChIInChI=1S/C27H30N6O4S/c1-35-21-3-2-20-18(4-5-28-20)22(21)25-30-23-19-14-17(16-32-8-12-38(34)13-9-32)15-29-27(19)37-24(23)26(31-25)33-6-10-36-11-7-33/h2-3,14-15,28H,4-13,16H2,1H3
InChIKeyQIVRQQCIHJBQMG-UHFFFAOYSA-N
MW534.64 g/mol
LogP2.82
Rot. Bonds5

About 4-[[4-(5-methoxy-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-(5-methoxy-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 (PubChem CID 126621047) has the molecular formula C27H30N6O4S and a molecular weight of 534.64 g/mol. Its IUPAC name is 4-[[4-(5-methoxy-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.

Molecular Properties

Compound Name4-[[4-(5-methoxy-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
PubChem CID126621047
Molecular FormulaC27H30N6O4S
Molecular Weight534.64 g/mol
Exact Mass534.20
IUPAC Name4-[[4-(5-methoxy-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
SMILESCOc1ccc2c(c1-c1nc(N3CCOCC3)c3oc4ncc(CN5CCS(=O)CC5)cc4c3n1)CCN2
InChIInChI=1S/C27H30N6O4S/c1-35-21-3-2-20-18(4-5-28-20)22(21)25-30-23-19-14-17(16-32-8-12-38(34)13-9-32)15-29-27(19)37-24(23)26(31-25)33-6-10-36-11-7-33/h2-3,14-15,28H,4-13,16H2,1H3
InChIKeyQIVRQQCIHJBQMG-UHFFFAOYSA-N
XLogP2.82
TPSA105.85 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.64
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 4-[[4-(5-methoxy-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(5-methoxy-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?
The IUPAC name of 4-[[4-(5-methoxy-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 (CID 126621047) is 4-[[4-(5-methoxy-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.
What is the SMILES notation for 4-[[4-(5-methoxy-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?
The canonical SMILES for 4-[[4-(5-methoxy-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 is COc1ccc2c(c1-c1nc(N3CCOCC3)c3oc4ncc(CN5CCS(=O)CC5)cc4c3n1)CCN2.
What is the InChIKey of 4-[[4-(5-methoxy-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?
The InChIKey is QIVRQQCIHJBQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O4S/c1-35-21-3-2-20-18(4-5-28-20)22(21)25-30-23-19-14-17(16-32-8-12-38(34)13-9-32)15-29-27(19)37-24(23)26(31-25)33-6-10-36-11-7-33/h2-3,14-15,28H,4-13,16H2,1H3.
What are the key properties of 4-[[4-(5-methoxy-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-(5-methoxy-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 has a molecular weight of 534.64 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(5-methoxy-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 is sourced from PubChem (CID 126621047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).