4-amino-6-ethyl-8-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]-1,2-dimethyl-1,5-diazonane-3-carboxamide

C30H54F2N8O3 — CID 134321975

About 4-amino-6-ethyl-8-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]-1,2-dimethyl-1,5-diazonane-3-carboxamide

4-amino-6-ethyl-8-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]-1,2-dimethyl-1,5-diazonane-3-carboxamide (PubChem CID 134321975) has the molecular formula C30H54F2N8O3 and a molecular weight of 612.81 g/mol. Its IUPAC name is 4-amino-6-ethyl-8-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]-1,2-dimethyl-1,5-diazonane-3-carboxamide.

Molecular Properties

• Compound Name: 4-amino-6-ethyl-8-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]-1,2-dimethyl-1,5-diazonane-3-carboxamide
• PubChem CID: 134321975
• Molecular Formula: C30H54F2N8O3
• Molecular Weight: 612.81 g/mol
• Exact Mass: 612.43
• IUPAC Name: 4-amino-6-ethyl-8-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]-1,2-dimethyl-1,5-diazonane-3-carboxamide
• SMILES: CCC1CC(F)CN(C)C(C)C(C(=O)NC2CNCC(F)C2N2CCC(C(=O)N3CCN(C4COC4)CC3)CC2)C(N)N1
• InChI: InChI=1S/C30H54F2N8O3/c1-4-22-13-21(31)16-37(3)19(2)26(28(33)35-22)29(41)36-25-15-34-14-24(32)27(25)39-7-5-20(6-8-39)30(42)40-11-9-38(10-12-40)23-17-43-18-23/h19-28,34-35H,4-18,33H2,1-3H3,(H,36,41)
• InChIKey: XDTGXJLWKSIMMV-UHFFFAOYSA-N
• XLogP: -0.63
• TPSA: 118.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.81
LogP ≤ 5	-0.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-ethyl-8-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]-1,2-dimethyl-1,5-diazonane-3-carboxamide?

The IUPAC name of 4-amino-6-ethyl-8-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]-1,2-dimethyl-1,5-diazonane-3-carboxamide (CID 134321975) is 4-amino-6-ethyl-8-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]-1,2-dimethyl-1,5-diazonane-3-carboxamide.

What is the SMILES notation for 4-amino-6-ethyl-8-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]-1,2-dimethyl-1,5-diazonane-3-carboxamide?

The canonical SMILES for 4-amino-6-ethyl-8-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]-1,2-dimethyl-1,5-diazonane-3-carboxamide is CCC1CC(F)CN(C)C(C)C(C(=O)NC2CNCC(F)C2N2CCC(C(=O)N3CCN(C4COC4)CC3)CC2)C(N)N1.

What is the InChIKey of 4-amino-6-ethyl-8-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]-1,2-dimethyl-1,5-diazonane-3-carboxamide?

The InChIKey is XDTGXJLWKSIMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H54F2N8O3/c1-4-22-13-21(31)16-37(3)19(2)26(28(33)35-22)29(41)36-25-15-34-14-24(32)27(25)39-7-5-20(6-8-39)30(42)40-11-9-38(10-12-40)23-17-43-18-23/h19-28,34-35H,4-18,33H2,1-3H3,(H,36,41).

What are the key properties of 4-amino-6-ethyl-8-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]-1,2-dimethyl-1,5-diazonane-3-carboxamide?

4-amino-6-ethyl-8-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]-1,2-dimethyl-1,5-diazonane-3-carboxamide has a molecular weight of 612.81 g/mol, XLogP of -0.63, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-6-ethyl-8-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]-1,2-dimethyl-1,5-diazonane-3-carboxamide is sourced from PubChem (CID 134321975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).