[4-[3-[[3,3-diamino-2-(6-ethyl-3-fluoro-1-azabicyclo[4.2.0]octan-8-yl)propanoyl]amino]-5-fluoropiperidin-4-yl]piperazin-1-yl]-(1-methylpyrrolidin-2-yl)-oxophosphanium

C26H48F2N8O2P+ — CID 155150988

IUPAC[4-[3-[[3,3-diamino-2-(6-ethyl-3-fluoro-1-azabicyclo[4.2.0]octan-8-yl)propanoyl]amino]-5-fluoropiperidin-4-yl]piperazin-1-yl]-(1-methylpyrrolidin-2-yl)-oxophosphanium
SMILESCCC12CCC(F)CN1C(C(C(=O)NC1CNCC(F)C1N1CCN([P+](=O)C3CCCN3C)CC1)C(N)N)C2
InChIInChI=1S/C26H47F2N8O2P/c1-3-26-7-6-17(27)16-36(26)20(13-26)22(24(29)30)25(37)32-19-15-31-14-18(28)23(19)34-9-11-35(12-10-34)39(38)21-5-4-8-33(21)2/h17-24,31H,3-16,29-30H2,1-2H3/p+1
InChIKeyGBHRDDXVMFGYIY-UHFFFAOYSA-O
MW573.69 g/mol
LogP0.41
Rot. Bonds8

About [4-[3-[[3,3-diamino-2-(6-ethyl-3-fluoro-1-azabicyclo[4.2.0]octan-8-yl)propanoyl]amino]-5-fluoropiperidin-4-yl]piperazin-1-yl]-(1-methylpyrrolidin-2-yl)-oxophosphanium

[4-[3-[[3,3-diamino-2-(6-ethyl-3-fluoro-1-azabicyclo[4.2.0]octan-8-yl)propanoyl]amino]-5-fluoropiperidin-4-yl]piperazin-1-yl]-(1-methylpyrrolidin-2-yl)-oxophosphanium (PubChem CID 155150988) has the molecular formula C26H48F2N8O2P+ and a molecular weight of 573.69 g/mol. Its IUPAC name is [4-[3-[[3,3-diamino-2-(6-ethyl-3-fluoro-1-azabicyclo[4.2.0]octan-8-yl)propanoyl]amino]-5-fluoropiperidin-4-yl]piperazin-1-yl]-(1-methylpyrrolidin-2-yl)-oxophosphanium.

Molecular Properties

Compound Name[4-[3-[[3,3-diamino-2-(6-ethyl-3-fluoro-1-azabicyclo[4.2.0]octan-8-yl)propanoyl]amino]-5-fluoropiperidin-4-yl]piperazin-1-yl]-(1-methylpyrrolidin-2-yl)-oxophosphanium
PubChem CID155150988
Molecular FormulaC26H48F2N8O2P+
Molecular Weight573.69 g/mol
Exact Mass573.36
IUPAC Name[4-[3-[[3,3-diamino-2-(6-ethyl-3-fluoro-1-azabicyclo[4.2.0]octan-8-yl)propanoyl]amino]-5-fluoropiperidin-4-yl]piperazin-1-yl]-(1-methylpyrrolidin-2-yl)-oxophosphanium
SMILESCCC12CCC(F)CN1C(C(C(=O)NC1CNCC(F)C1N1CCN([P+](=O)C3CCCN3C)CC1)C(N)N)C2
InChIInChI=1S/C26H47F2N8O2P/c1-3-26-7-6-17(27)16-36(26)20(13-26)22(24(29)30)25(37)32-19-15-31-14-18(28)23(19)34-9-11-35(12-10-34)39(38)21-5-4-8-33(21)2/h17-24,31H,3-16,29-30H2,1-2H3/p+1
InChIKeyGBHRDDXVMFGYIY-UHFFFAOYSA-O
XLogP0.41
TPSA123.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.69
LogP ≤ 50.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [4-[3-[[3,3-diamino-2-(6-ethyl-3-fluoro-1-azabicyclo[4.2.0]octan-8-yl)propanoyl]amino]-5-fluoropiperidin-4-yl]piperazin-1-yl]-(1-methylpyrrolidin-2-yl)-oxophosphanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[3-[[3,3-diamino-2-(6-ethyl-3-fluoro-1-azabicyclo[4.2.0]octan-8-yl)propanoyl]amino]-5-fluoropiperidin-4-yl]piperazin-1-yl]-(1-methylpyrrolidin-2-yl)-oxophosphanium?
The IUPAC name of [4-[3-[[3,3-diamino-2-(6-ethyl-3-fluoro-1-azabicyclo[4.2.0]octan-8-yl)propanoyl]amino]-5-fluoropiperidin-4-yl]piperazin-1-yl]-(1-methylpyrrolidin-2-yl)-oxophosphanium (CID 155150988) is [4-[3-[[3,3-diamino-2-(6-ethyl-3-fluoro-1-azabicyclo[4.2.0]octan-8-yl)propanoyl]amino]-5-fluoropiperidin-4-yl]piperazin-1-yl]-(1-methylpyrrolidin-2-yl)-oxophosphanium.
What is the SMILES notation for [4-[3-[[3,3-diamino-2-(6-ethyl-3-fluoro-1-azabicyclo[4.2.0]octan-8-yl)propanoyl]amino]-5-fluoropiperidin-4-yl]piperazin-1-yl]-(1-methylpyrrolidin-2-yl)-oxophosphanium?
The canonical SMILES for [4-[3-[[3,3-diamino-2-(6-ethyl-3-fluoro-1-azabicyclo[4.2.0]octan-8-yl)propanoyl]amino]-5-fluoropiperidin-4-yl]piperazin-1-yl]-(1-methylpyrrolidin-2-yl)-oxophosphanium is CCC12CCC(F)CN1C(C(C(=O)NC1CNCC(F)C1N1CCN([P+](=O)C3CCCN3C)CC1)C(N)N)C2.
What is the InChIKey of [4-[3-[[3,3-diamino-2-(6-ethyl-3-fluoro-1-azabicyclo[4.2.0]octan-8-yl)propanoyl]amino]-5-fluoropiperidin-4-yl]piperazin-1-yl]-(1-methylpyrrolidin-2-yl)-oxophosphanium?
The InChIKey is GBHRDDXVMFGYIY-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H47F2N8O2P/c1-3-26-7-6-17(27)16-36(26)20(13-26)22(24(29)30)25(37)32-19-15-31-14-18(28)23(19)34-9-11-35(12-10-34)39(38)21-5-4-8-33(21)2/h17-24,31H,3-16,29-30H2,1-2H3/p+1.
What are the key properties of [4-[3-[[3,3-diamino-2-(6-ethyl-3-fluoro-1-azabicyclo[4.2.0]octan-8-yl)propanoyl]amino]-5-fluoropiperidin-4-yl]piperazin-1-yl]-(1-methylpyrrolidin-2-yl)-oxophosphanium?
[4-[3-[[3,3-diamino-2-(6-ethyl-3-fluoro-1-azabicyclo[4.2.0]octan-8-yl)propanoyl]amino]-5-fluoropiperidin-4-yl]piperazin-1-yl]-(1-methylpyrrolidin-2-yl)-oxophosphanium has a molecular weight of 573.69 g/mol, XLogP of 0.41, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[[3,3-diamino-2-(6-ethyl-3-fluoro-1-azabicyclo[4.2.0]octan-8-yl)propanoyl]amino]-5-fluoropiperidin-4-yl]piperazin-1-yl]-(1-methylpyrrolidin-2-yl)-oxophosphanium is sourced from PubChem (CID 155150988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).