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

C24H22FN5O3 — CID 145260717

About 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

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 (PubChem CID 145260717) has the molecular formula C24H22FN5O3 and a molecular weight of 447.47 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 145260717
• Molecular Formula: C24H22FN5O3
• Molecular Weight: 447.47 g/mol
• Exact Mass: 447.17
• IUPAC Name: 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
• SMILES: CC.O=Cc1cnc2oc3c(N4CCOCC4)nc(-c4cc(F)cc5[nH]ccc45)nc3c2c1
• InChI: InChI=1S/C22H16FN5O3.C2H6/c23-13-8-15(14-1-2-24-17(14)9-13)20-26-18-16-7-12(11-29)10-25-22(16)31-19(18)21(27-20)28-3-5-30-6-4-28;1-2/h1-2,7-11,24H,3-6H2;1-2H3
• InChIKey: CCKTUTAXQNIDOJ-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 97.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.47
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC.O=Cc1cnc2oc3c(N4CCOCC4)nc(-c4cc(F)cc5[nH]ccc45)nc3c2c1.

What is the InChIKey of 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?

The InChIKey is CCKTUTAXQNIDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN5O3.C2H6/c23-13-8-15(14-1-2-24-17(14)9-13)20-26-18-16-7-12(11-29)10-25-22(16)31-19(18)21(27-20)28-3-5-30-6-4-28;1-2/h1-2,7-11,24H,3-6H2;1-2H3.

What are the key properties of 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?

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 has a molecular weight of 447.47 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 145260717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).