12-chloro-5-[4-(10-methoxy-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)butyl]-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione

C24H25ClN6O4S — CID 10208629

About 12-chloro-5-[4-(10-methoxy-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)butyl]-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione

12-chloro-5-[4-(10-methoxy-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)butyl]-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione (PubChem CID 10208629) has the molecular formula C24H25ClN6O4S and a molecular weight of 529.02 g/mol. Its IUPAC name is 12-chloro-5-[4-(10-methoxy-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)butyl]-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione.

Molecular Properties

• Compound Name: 12-chloro-5-[4-(10-methoxy-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)butyl]-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione
• PubChem CID: 10208629
• Molecular Formula: C24H25ClN6O4S
• Molecular Weight: 529.02 g/mol
• Exact Mass: 528.13
• IUPAC Name: 12-chloro-5-[4-(10-methoxy-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)butyl]-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione
• SMILES: COc1cccc2c1N1CCN(CCCCn3c(=O)[nH]c4c(sc5ncc(Cl)nc54)c3=O)CC1CO2
• InChI: InChI=1S/C24H25ClN6O4S/c1-34-15-5-4-6-16-20(15)30-10-9-29(12-14(30)13-35-16)7-2-3-8-31-23(32)21-18(28-24(31)33)19-22(36-21)26-11-17(25)27-19/h4-6,11,14H,2-3,7-10,12-13H2,1H3,(H,28,33)
• InChIKey: LQNGCZUUUWNCSI-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 105.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.02
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12-chloro-5-[4-(10-methoxy-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)butyl]-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione?

The IUPAC name of 12-chloro-5-[4-(10-methoxy-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)butyl]-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione (CID 10208629) is 12-chloro-5-[4-(10-methoxy-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)butyl]-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione.

What is the SMILES notation for 12-chloro-5-[4-(10-methoxy-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)butyl]-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione?

The canonical SMILES for 12-chloro-5-[4-(10-methoxy-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)butyl]-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione is COc1cccc2c1N1CCN(CCCCn3c(=O)[nH]c4c(sc5ncc(Cl)nc54)c3=O)CC1CO2.

What is the InChIKey of 12-chloro-5-[4-(10-methoxy-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)butyl]-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione?

The InChIKey is LQNGCZUUUWNCSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN6O4S/c1-34-15-5-4-6-16-20(15)30-10-9-29(12-14(30)13-35-16)7-2-3-8-31-23(32)21-18(28-24(31)33)19-22(36-21)26-11-17(25)27-19/h4-6,11,14H,2-3,7-10,12-13H2,1H3,(H,28,33).

What are the key properties of 12-chloro-5-[4-(10-methoxy-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)butyl]-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione?

12-chloro-5-[4-(10-methoxy-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)butyl]-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione has a molecular weight of 529.02 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 12-chloro-5-[4-(10-methoxy-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl)butyl]-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione is sourced from PubChem (CID 10208629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).