N-[[3-[4-[4-[2-(4-cyclohexylpiperazin-1-yl)acetyl]piperazin-1-yl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-hydroxy-3,7,10-trioxo-2,8,9-trioxabicyclo[3.3.2]decane-1-carboxamide

C34H43FN6O10 — CID 141249804

About N-[[3-[4-[4-[2-(4-cyclohexylpiperazin-1-yl)acetyl]piperazin-1-yl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-hydroxy-3,7,10-trioxo-2,8,9-trioxabicyclo[3.3.2]decane-1-carboxamide

N-[[3-[4-[4-[2-(4-cyclohexylpiperazin-1-yl)acetyl]piperazin-1-yl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-hydroxy-3,7,10-trioxo-2,8,9-trioxabicyclo[3.3.2]decane-1-carboxamide (PubChem CID 141249804) has the molecular formula C34H43FN6O10 and a molecular weight of 714.75 g/mol. Its IUPAC name is N-[[3-[4-[4-[2-(4-cyclohexylpiperazin-1-yl)acetyl]piperazin-1-yl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-hydroxy-3,7,10-trioxo-2,8,9-trioxabicyclo[3.3.2]decane-1-carboxamide.

Molecular Properties

• Compound Name: N-[[3-[4-[4-[2-(4-cyclohexylpiperazin-1-yl)acetyl]piperazin-1-yl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-hydroxy-3,7,10-trioxo-2,8,9-trioxabicyclo[3.3.2]decane-1-carboxamide
• PubChem CID: 141249804
• Molecular Formula: C34H43FN6O10
• Molecular Weight: 714.75 g/mol
• Exact Mass: 714.30
• IUPAC Name: N-[[3-[4-[4-[2-(4-cyclohexylpiperazin-1-yl)acetyl]piperazin-1-yl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-hydroxy-3,7,10-trioxo-2,8,9-trioxabicyclo[3.3.2]decane-1-carboxamide
• SMILES: O=C1CC2(O)CC(=O)OC(C(=O)NCC3CC(c4ccc(N5CCN(C(=O)CN6CCN(C7CCCCC7)CC6)CC5)c(F)c4)=NO3)(O1)OC2=O
• InChI: InChI=1S/C34H43FN6O10/c35-25-16-22(26-17-24(51-37-26)20-36-31(45)34-48-29(43)18-33(47,32(46)50-34)19-30(44)49-34)6-7-27(25)40-12-14-41(15-13-40)28(42)21-38-8-10-39(11-9-38)23-4-2-1-3-5-23/h6-7,16,23-24,47H,1-5,8-15,17-21H2,(H,36,45)
• InChIKey: SVRIDXZBERQCNU-UHFFFAOYSA-N
• XLogP: -0.14
• TPSA: 179.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.75
LogP ≤ 5	-0.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-[4-[2-(4-cyclohexylpiperazin-1-yl)acetyl]piperazin-1-yl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-hydroxy-3,7,10-trioxo-2,8,9-trioxabicyclo[3.3.2]decane-1-carboxamide?

The IUPAC name of N-[[3-[4-[4-[2-(4-cyclohexylpiperazin-1-yl)acetyl]piperazin-1-yl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-hydroxy-3,7,10-trioxo-2,8,9-trioxabicyclo[3.3.2]decane-1-carboxamide (CID 141249804) is N-[[3-[4-[4-[2-(4-cyclohexylpiperazin-1-yl)acetyl]piperazin-1-yl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-hydroxy-3,7,10-trioxo-2,8,9-trioxabicyclo[3.3.2]decane-1-carboxamide.

What is the SMILES notation for N-[[3-[4-[4-[2-(4-cyclohexylpiperazin-1-yl)acetyl]piperazin-1-yl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-hydroxy-3,7,10-trioxo-2,8,9-trioxabicyclo[3.3.2]decane-1-carboxamide?

The canonical SMILES for N-[[3-[4-[4-[2-(4-cyclohexylpiperazin-1-yl)acetyl]piperazin-1-yl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-hydroxy-3,7,10-trioxo-2,8,9-trioxabicyclo[3.3.2]decane-1-carboxamide is O=C1CC2(O)CC(=O)OC(C(=O)NCC3CC(c4ccc(N5CCN(C(=O)CN6CCN(C7CCCCC7)CC6)CC5)c(F)c4)=NO3)(O1)OC2=O.

What is the InChIKey of N-[[3-[4-[4-[2-(4-cyclohexylpiperazin-1-yl)acetyl]piperazin-1-yl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-hydroxy-3,7,10-trioxo-2,8,9-trioxabicyclo[3.3.2]decane-1-carboxamide?

The InChIKey is SVRIDXZBERQCNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43FN6O10/c35-25-16-22(26-17-24(51-37-26)20-36-31(45)34-48-29(43)18-33(47,32(46)50-34)19-30(44)49-34)6-7-27(25)40-12-14-41(15-13-40)28(42)21-38-8-10-39(11-9-38)23-4-2-1-3-5-23/h6-7,16,23-24,47H,1-5,8-15,17-21H2,(H,36,45).

What are the key properties of N-[[3-[4-[4-[2-(4-cyclohexylpiperazin-1-yl)acetyl]piperazin-1-yl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-hydroxy-3,7,10-trioxo-2,8,9-trioxabicyclo[3.3.2]decane-1-carboxamide?

N-[[3-[4-[4-[2-(4-cyclohexylpiperazin-1-yl)acetyl]piperazin-1-yl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-hydroxy-3,7,10-trioxo-2,8,9-trioxabicyclo[3.3.2]decane-1-carboxamide has a molecular weight of 714.75 g/mol, XLogP of -0.14, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[4-[4-[2-(4-cyclohexylpiperazin-1-yl)acetyl]piperazin-1-yl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-hydroxy-3,7,10-trioxo-2,8,9-trioxabicyclo[3.3.2]decane-1-carboxamide is sourced from PubChem (CID 141249804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).