5-[2-(10-methoxy-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)ethyl]-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione

C23H23N5O4S — CID 22614803

IUPAC5-[2-(10-methoxy-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)ethyl]-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione
SMILESCOc1cccc2c1N1CCN(CCn3c(=O)[nH]c4c(sc5cccnc54)c3=O)CC1CO2
InChIInChI=1S/C23H23N5O4S/c1-31-15-4-2-5-16-20(15)27-10-8-26(12-14(27)13-32-16)9-11-28-22(29)21-19(25-23(28)30)18-17(33-21)6-3-7-24-18/h2-7,14H,8-13H2,1H3,(H,25,30)
InChIKeySVFYIIOOUPMPHC-UHFFFAOYSA-N
MW465.54 g/mol
LogP1.89
Rot. Bonds4

About 5-[2-(10-methoxy-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)ethyl]-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione

5-[2-(10-methoxy-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)ethyl]-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione (PubChem CID 22614803) has the molecular formula C23H23N5O4S and a molecular weight of 465.54 g/mol. Its IUPAC name is 5-[2-(10-methoxy-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)ethyl]-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione.

Molecular Properties

Compound Name5-[2-(10-methoxy-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)ethyl]-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione
PubChem CID22614803
Molecular FormulaC23H23N5O4S
Molecular Weight465.54 g/mol
Exact Mass465.15
IUPAC Name5-[2-(10-methoxy-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)ethyl]-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione
SMILESCOc1cccc2c1N1CCN(CCn3c(=O)[nH]c4c(sc5cccnc54)c3=O)CC1CO2
InChIInChI=1S/C23H23N5O4S/c1-31-15-4-2-5-16-20(15)27-10-8-26(12-14(27)13-32-16)9-11-28-22(29)21-19(25-23(28)30)18-17(33-21)6-3-7-24-18/h2-7,14H,8-13H2,1H3,(H,25,30)
InChIKeySVFYIIOOUPMPHC-UHFFFAOYSA-N
XLogP1.89
TPSA92.69 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.54
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-[2-(10-methoxy-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)ethyl]-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(10-methoxy-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)ethyl]-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione?
The IUPAC name of 5-[2-(10-methoxy-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)ethyl]-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione (CID 22614803) is 5-[2-(10-methoxy-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)ethyl]-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione.
What is the SMILES notation for 5-[2-(10-methoxy-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)ethyl]-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione?
The canonical SMILES for 5-[2-(10-methoxy-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)ethyl]-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione is COc1cccc2c1N1CCN(CCn3c(=O)[nH]c4c(sc5cccnc54)c3=O)CC1CO2.
What is the InChIKey of 5-[2-(10-methoxy-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)ethyl]-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione?
The InChIKey is SVFYIIOOUPMPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O4S/c1-31-15-4-2-5-16-20(15)27-10-8-26(12-14(27)13-32-16)9-11-28-22(29)21-19(25-23(28)30)18-17(33-21)6-3-7-24-18/h2-7,14H,8-13H2,1H3,(H,25,30).
What are the key properties of 5-[2-(10-methoxy-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)ethyl]-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione?
5-[2-(10-methoxy-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)ethyl]-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione has a molecular weight of 465.54 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(10-methoxy-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)ethyl]-8-thia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione is sourced from PubChem (CID 22614803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).