[[(E)-1-amino-4-chloro-2-ethyliminopent-3-enylidene]amino] 5-fluoro-2-oxo-1,6-diazatricyclo[9.4.0.03,8]pentadeca-3,5,7-triene-14-carboxylate

C21H25ClFN5O3 — CID 123863387

IUPAC[[(E)-1-amino-4-chloro-2-ethyliminopent-3-enylidene]amino] 5-fluoro-2-oxo-1,6-diazatricyclo[9.4.0.03,8]pentadeca-3,5,7-triene-14-carboxylate
SMILESCC/N=C(\C=C(/C)Cl)C(N)=NOC(=O)C1CCC2CCc3cnc(F)cc3C(=O)N2C1
InChIInChI=1S/C21H25ClFN5O3/c1-3-25-17(8-12(2)22)19(24)27-31-21(30)14-5-7-15-6-4-13-10-26-18(23)9-16(13)20(29)28(15)11-14/h8-10,14-15H,3-7,11H2,1-2H3,(H2,24,27)/b12-8+,25-17+
InChIKeyASVOSGITFGVTMQ-RGXLAROMSA-N
MW449.91 g/mol
LogP2.81
Rot. Bonds5

About [[(E)-1-amino-4-chloro-2-ethyliminopent-3-enylidene]amino] 5-fluoro-2-oxo-1,6-diazatricyclo[9.4.0.03,8]pentadeca-3,5,7-triene-14-carboxylate

[[(E)-1-amino-4-chloro-2-ethyliminopent-3-enylidene]amino] 5-fluoro-2-oxo-1,6-diazatricyclo[9.4.0.03,8]pentadeca-3,5,7-triene-14-carboxylate (PubChem CID 123863387) has the molecular formula C21H25ClFN5O3 and a molecular weight of 449.91 g/mol. Its IUPAC name is [[(E)-1-amino-4-chloro-2-ethyliminopent-3-enylidene]amino] 5-fluoro-2-oxo-1,6-diazatricyclo[9.4.0.03,8]pentadeca-3,5,7-triene-14-carboxylate.

Molecular Properties

Compound Name[[(E)-1-amino-4-chloro-2-ethyliminopent-3-enylidene]amino] 5-fluoro-2-oxo-1,6-diazatricyclo[9.4.0.03,8]pentadeca-3,5,7-triene-14-carboxylate
PubChem CID123863387
Molecular FormulaC21H25ClFN5O3
Molecular Weight449.91 g/mol
Exact Mass449.16
IUPAC Name[[(E)-1-amino-4-chloro-2-ethyliminopent-3-enylidene]amino] 5-fluoro-2-oxo-1,6-diazatricyclo[9.4.0.03,8]pentadeca-3,5,7-triene-14-carboxylate
SMILESCC/N=C(\C=C(/C)Cl)C(N)=NOC(=O)C1CCC2CCc3cnc(F)cc3C(=O)N2C1
InChIInChI=1S/C21H25ClFN5O3/c1-3-25-17(8-12(2)22)19(24)27-31-21(30)14-5-7-15-6-4-13-10-26-18(23)9-16(13)20(29)28(15)11-14/h8-10,14-15H,3-7,11H2,1-2H3,(H2,24,27)/b12-8+,25-17+
InChIKeyASVOSGITFGVTMQ-RGXLAROMSA-N
XLogP2.81
TPSA110.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.91
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[(E)-1-amino-4-chloro-2-ethyliminopent-3-enylidene]amino] 5-fluoro-2-oxo-1,6-diazatricyclo[9.4.0.03,8]pentadeca-3,5,7-triene-14-carboxylate?
The IUPAC name of [[(E)-1-amino-4-chloro-2-ethyliminopent-3-enylidene]amino] 5-fluoro-2-oxo-1,6-diazatricyclo[9.4.0.03,8]pentadeca-3,5,7-triene-14-carboxylate (CID 123863387) is [[(E)-1-amino-4-chloro-2-ethyliminopent-3-enylidene]amino] 5-fluoro-2-oxo-1,6-diazatricyclo[9.4.0.03,8]pentadeca-3,5,7-triene-14-carboxylate.
What is the SMILES notation for [[(E)-1-amino-4-chloro-2-ethyliminopent-3-enylidene]amino] 5-fluoro-2-oxo-1,6-diazatricyclo[9.4.0.03,8]pentadeca-3,5,7-triene-14-carboxylate?
The canonical SMILES for [[(E)-1-amino-4-chloro-2-ethyliminopent-3-enylidene]amino] 5-fluoro-2-oxo-1,6-diazatricyclo[9.4.0.03,8]pentadeca-3,5,7-triene-14-carboxylate is CC/N=C(\C=C(/C)Cl)C(N)=NOC(=O)C1CCC2CCc3cnc(F)cc3C(=O)N2C1.
What is the InChIKey of [[(E)-1-amino-4-chloro-2-ethyliminopent-3-enylidene]amino] 5-fluoro-2-oxo-1,6-diazatricyclo[9.4.0.03,8]pentadeca-3,5,7-triene-14-carboxylate?
The InChIKey is ASVOSGITFGVTMQ-RGXLAROMSA-N. The full InChI is InChI=1S/C21H25ClFN5O3/c1-3-25-17(8-12(2)22)19(24)27-31-21(30)14-5-7-15-6-4-13-10-26-18(23)9-16(13)20(29)28(15)11-14/h8-10,14-15H,3-7,11H2,1-2H3,(H2,24,27)/b12-8+,25-17+.
What are the key properties of [[(E)-1-amino-4-chloro-2-ethyliminopent-3-enylidene]amino] 5-fluoro-2-oxo-1,6-diazatricyclo[9.4.0.03,8]pentadeca-3,5,7-triene-14-carboxylate?
[[(E)-1-amino-4-chloro-2-ethyliminopent-3-enylidene]amino] 5-fluoro-2-oxo-1,6-diazatricyclo[9.4.0.03,8]pentadeca-3,5,7-triene-14-carboxylate has a molecular weight of 449.91 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[(E)-1-amino-4-chloro-2-ethyliminopent-3-enylidene]amino] 5-fluoro-2-oxo-1,6-diazatricyclo[9.4.0.03,8]pentadeca-3,5,7-triene-14-carboxylate is sourced from PubChem (CID 123863387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).