11-[[6-[[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]methyl]-5-hydroxy-4-oxopyran-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride

C30H37Cl2FN4O5 — CID 171157129

About 11-[[6-[[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]methyl]-5-hydroxy-4-oxopyran-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride

11-[[6-[[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]methyl]-5-hydroxy-4-oxopyran-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride (PubChem CID 171157129) has the molecular formula C30H37Cl2FN4O5 and a molecular weight of 623.55 g/mol. Its IUPAC name is 11-[[6-[[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]methyl]-5-hydroxy-4-oxopyran-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride.

Molecular Properties

• Compound Name: 11-[[6-[[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]methyl]-5-hydroxy-4-oxopyran-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride
• PubChem CID: 171157129
• Molecular Formula: C30H37Cl2FN4O5
• Molecular Weight: 623.55 g/mol
• Exact Mass: 622.21
• IUPAC Name: 11-[[6-[[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]methyl]-5-hydroxy-4-oxopyran-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride
• SMILES: Cl.Cl.O=c1cc(CN2CC3CC(C2)c2cccc(=O)n2C3)oc(CN2CCN(CCOc3ccc(F)cc3)CC2)c1O
• InChI: InChI=1S/C30H35FN4O5.2ClH/c31-23-4-6-24(7-5-23)39-13-12-32-8-10-33(11-9-32)20-28-30(38)27(36)15-25(40-28)19-34-16-21-14-22(18-34)26-2-1-3-29(37)35(26)17-21;;/h1-7,15,21-22,38H,8-14,16-20H2;2*1H
• InChIKey: OQBKYRSIYGIQTI-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 91.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.55
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 11-[[6-[[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]methyl]-5-hydroxy-4-oxopyran-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride?

The IUPAC name of 11-[[6-[[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]methyl]-5-hydroxy-4-oxopyran-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride (CID 171157129) is 11-[[6-[[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]methyl]-5-hydroxy-4-oxopyran-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride.

What is the SMILES notation for 11-[[6-[[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]methyl]-5-hydroxy-4-oxopyran-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride?

The canonical SMILES for 11-[[6-[[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]methyl]-5-hydroxy-4-oxopyran-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride is Cl.Cl.O=c1cc(CN2CC3CC(C2)c2cccc(=O)n2C3)oc(CN2CCN(CCOc3ccc(F)cc3)CC2)c1O.

What is the InChIKey of 11-[[6-[[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]methyl]-5-hydroxy-4-oxopyran-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride?

The InChIKey is OQBKYRSIYGIQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN4O5.2ClH/c31-23-4-6-24(7-5-23)39-13-12-32-8-10-33(11-9-32)20-28-30(38)27(36)15-25(40-28)19-34-16-21-14-22(18-34)26-2-1-3-29(37)35(26)17-21;;/h1-7,15,21-22,38H,8-14,16-20H2;2*1H.

What are the key properties of 11-[[6-[[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]methyl]-5-hydroxy-4-oxopyran-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride?

11-[[6-[[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]methyl]-5-hydroxy-4-oxopyran-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride has a molecular weight of 623.55 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[[6-[[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]methyl]-5-hydroxy-4-oxopyran-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride is sourced from PubChem (CID 171157129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).