oxolan-3-yl 4-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]-3-(2H-azirin-3-yl)piperidine-1-carboxylate

C22H27FN6O4 — CID 123731164

IUPACoxolan-3-yl 4-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]-3-(2H-azirin-3-yl)piperidine-1-carboxylate
SMILESNC(=O)C(/C=N/C1CCN(C(=O)OC2CCOC2)CC1C1=NC1)/C(N)=N/c1ccc(F)cc1
InChIInChI=1S/C22H27FN6O4/c23-13-1-3-14(4-2-13)28-20(24)16(21(25)30)9-26-18-5-7-29(11-17(18)19-10-27-19)22(31)33-15-6-8-32-12-15/h1-4,9,15-18H,5-8,10-12H2,(H2,24,28)(H2,25,30)/b26-9+
InChIKeyWRUYWDKOGLGVRS-JQAMDZJQSA-N
MW458.49 g/mol
LogP1.06
Rot. Bonds7

About oxolan-3-yl 4-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]-3-(2H-azirin-3-yl)piperidine-1-carboxylate

oxolan-3-yl 4-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]-3-(2H-azirin-3-yl)piperidine-1-carboxylate (PubChem CID 123731164) has the molecular formula C22H27FN6O4 and a molecular weight of 458.49 g/mol. Its IUPAC name is oxolan-3-yl 4-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]-3-(2H-azirin-3-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nameoxolan-3-yl 4-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]-3-(2H-azirin-3-yl)piperidine-1-carboxylate
PubChem CID123731164
Molecular FormulaC22H27FN6O4
Molecular Weight458.49 g/mol
Exact Mass458.21
IUPAC Nameoxolan-3-yl 4-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]-3-(2H-azirin-3-yl)piperidine-1-carboxylate
SMILESNC(=O)C(/C=N/C1CCN(C(=O)OC2CCOC2)CC1C1=NC1)/C(N)=N/c1ccc(F)cc1
InChIInChI=1S/C22H27FN6O4/c23-13-1-3-14(4-2-13)28-20(24)16(21(25)30)9-26-18-5-7-29(11-17(18)19-10-27-19)22(31)33-15-6-8-32-12-15/h1-4,9,15-18H,5-8,10-12H2,(H2,24,28)(H2,25,30)/b26-9+
InChIKeyWRUYWDKOGLGVRS-JQAMDZJQSA-N
XLogP1.06
TPSA144.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of oxolan-3-yl 4-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]-3-(2H-azirin-3-yl)piperidine-1-carboxylate?
The IUPAC name of oxolan-3-yl 4-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]-3-(2H-azirin-3-yl)piperidine-1-carboxylate (CID 123731164) is oxolan-3-yl 4-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]-3-(2H-azirin-3-yl)piperidine-1-carboxylate.
What is the SMILES notation for oxolan-3-yl 4-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]-3-(2H-azirin-3-yl)piperidine-1-carboxylate?
The canonical SMILES for oxolan-3-yl 4-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]-3-(2H-azirin-3-yl)piperidine-1-carboxylate is NC(=O)C(/C=N/C1CCN(C(=O)OC2CCOC2)CC1C1=NC1)/C(N)=N/c1ccc(F)cc1.
What is the InChIKey of oxolan-3-yl 4-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]-3-(2H-azirin-3-yl)piperidine-1-carboxylate?
The InChIKey is WRUYWDKOGLGVRS-JQAMDZJQSA-N. The full InChI is InChI=1S/C22H27FN6O4/c23-13-1-3-14(4-2-13)28-20(24)16(21(25)30)9-26-18-5-7-29(11-17(18)19-10-27-19)22(31)33-15-6-8-32-12-15/h1-4,9,15-18H,5-8,10-12H2,(H2,24,28)(H2,25,30)/b26-9+.
What are the key properties of oxolan-3-yl 4-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]-3-(2H-azirin-3-yl)piperidine-1-carboxylate?
oxolan-3-yl 4-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]-3-(2H-azirin-3-yl)piperidine-1-carboxylate has a molecular weight of 458.49 g/mol, XLogP of 1.06, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-3-yl 4-[[3-amino-2-carbamoyl-3-(4-fluorophenyl)iminopropylidene]amino]-3-(2H-azirin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 123731164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).