Ethane;11-[[2-(2-fluoroethoxy)-4-pyridinyl]amino]-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one;11-[[2-(2-fluoroethoxy)-4-pyridinyl]amino]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one;molecular hydrogen

C₃₉H₅₀F₂N₁₀O₄ — CID 144891325

About Ethane;11-[[2-(2-fluoroethoxy)-4-pyridinyl]amino]-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one;11-[[2-(2-fluoroethoxy)-4-pyridinyl]amino]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one;molecular hydrogen

Ethane;11-[[2-(2-fluoroethoxy)-4-pyridinyl]amino]-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one;11-[[2-(2-fluoroethoxy)-4-pyridinyl]amino]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one;molecular hydrogen (PubChem CID 144891325) has the molecular formula C₃₉H₅₀F₂N₁₀O₄ and a molecular weight of 760.89 g/mol. Its IUPAC name is ethane;11-[[2-(2-fluoroethoxy)-4-pyridinyl]amino]-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one;11-[[2-(2-fluoroethoxy)-4-pyridinyl]amino]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one;molecular hydrogen.

Molecular Properties

• Compound Name: Ethane;11-[[2-(2-fluoroethoxy)-4-pyridinyl]amino]-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one;11-[[2-(2-fluoroethoxy)-4-pyridinyl]amino]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one;molecular hydrogen
• PubChem CID: 144891325
• Molecular Formula: C₃₉H₅₀F₂N₁₀O₄
• Molecular Weight: 760.89 g/mol
• Exact Mass: 760.40
• IUPAC Name: ethane;11-[[2-(2-fluoroethoxy)-4-pyridinyl]amino]-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one;11-[[2-(2-fluoroethoxy)-4-pyridinyl]amino]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one;molecular hydrogen
• SMILES: CC.CN1CCc2c(c3ccc(Nc4ccnc(OCCF)c4)nc3n2C)C1=O.Cn1c2c(c3ccc(Nc4ccnc(OCCF)c4)nc31)C(=O)NCC2.[H][H].[H][H].[H][H]
• InChI: InChI=1S/C19H20FN5O2.C18H18FN5O2.C2H6.3H2/c1-24-9-6-14-17(19(24)26)13-3-4-15(23-18(13)25(14)2)22-12-5-8-21-16(11-12)27-10-7-20;1-24-13-5-8-21-18(25)16(13)12-2-3-14(23-17(12)24)22-11-4-7-20-15(10-11)26-9-6-19;1-2;;;/h3-5,8,11H,6-7,9-10H2,1-2H3,(H,21,22,23);2-4,7,10H,5-6,8-9H2,1H3,(H,21,25)(H,20,22,23);1-2H3;3*1H
• InChIKey: KZWFMQVCXMFJAM-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 153.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	760.89
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of Ethane;11-[[2-(2-fluoroethoxy)-4-pyridinyl]amino]-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one;11-[[2-(2-fluoroethoxy)-4-pyridinyl]amino]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one;molecular hydrogen?

The IUPAC name of Ethane;11-[[2-(2-fluoroethoxy)-4-pyridinyl]amino]-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one;11-[[2-(2-fluoroethoxy)-4-pyridinyl]amino]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one;molecular hydrogen (CID 144891325) is ethane;11-[[2-(2-fluoroethoxy)-4-pyridinyl]amino]-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one;11-[[2-(2-fluoroethoxy)-4-pyridinyl]amino]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one;molecular hydrogen.

What is the SMILES notation for Ethane;11-[[2-(2-fluoroethoxy)-4-pyridinyl]amino]-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one;11-[[2-(2-fluoroethoxy)-4-pyridinyl]amino]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one;molecular hydrogen?

The canonical SMILES for Ethane;11-[[2-(2-fluoroethoxy)-4-pyridinyl]amino]-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one;11-[[2-(2-fluoroethoxy)-4-pyridinyl]amino]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one;molecular hydrogen is CC.CN1CCc2c(c3ccc(Nc4ccnc(OCCF)c4)nc3n2C)C1=O.Cn1c2c(c3ccc(Nc4ccnc(OCCF)c4)nc31)C(=O)NCC2.[H][H].[H][H].[H][H].

What is the InChIKey of Ethane;11-[[2-(2-fluoroethoxy)-4-pyridinyl]amino]-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one;11-[[2-(2-fluoroethoxy)-4-pyridinyl]amino]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one;molecular hydrogen?

The InChIKey is KZWFMQVCXMFJAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN5O2.C18H18FN5O2.C2H6.3H2/c1-24-9-6-14-17(19(24)26)13-3-4-15(23-18(13)25(14)2)22-12-5-8-21-16(11-12)27-10-7-20;1-24-13-5-8-21-18(25)16(13)12-2-3-14(23-17(12)24)22-11-4-7-20-15(10-11)26-9-6-19;1-2;;;/h3-5,8,11H,6-7,9-10H2,1-2H3,(H,21,22,23);2-4,7,10H,5-6,8-9H2,1H3,(H,21,25)(H,20,22,23);1-2H3;3*1H.

What are the key properties of Ethane;11-[[2-(2-fluoroethoxy)-4-pyridinyl]amino]-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one;11-[[2-(2-fluoroethoxy)-4-pyridinyl]amino]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one;molecular hydrogen?

Ethane;11-[[2-(2-fluoroethoxy)-4-pyridinyl]amino]-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one;11-[[2-(2-fluoroethoxy)-4-pyridinyl]amino]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one;molecular hydrogen has a molecular weight of 760.89 g/mol, XLogP of 6.80, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for Ethane;11-[[2-(2-fluoroethoxy)-4-pyridinyl]amino]-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one;11-[[2-(2-fluoroethoxy)-4-pyridinyl]amino]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one;molecular hydrogen is sourced from PubChem (CID 144891325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 144891325 — identifiers, structure, computed properties (public domain)

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