ethyl (6S)-6-fluoro-6-[(3Z)-3-hydrazinyl-3-hydrazinylidenepropyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate

C15H28FN5O2 — CID 162432847

IUPACethyl (6S)-6-fluoro-6-[(3Z)-3-hydrazinyl-3-hydrazinylidenepropyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate
SMILESCCOC(=O)C1CC2C[C@@](F)(CC/C(=N/N)NN)CCC2CN1
InChIInChI=1S/C15H28FN5O2/c1-2-23-14(22)12-7-11-8-15(16,5-3-10(11)9-19-12)6-4-13(20-17)21-18/h10-12,19H,2-9,17-18H2,1H3,(H,20,21)/t10?,11?,12?,15-/m0/s1
InChIKeyMOQBBKJXVAJHBF-DLZGIZMMSA-N
MW329.42 g/mol
LogP0.55
Rot. Bonds5

About ethyl (6S)-6-fluoro-6-[(3Z)-3-hydrazinyl-3-hydrazinylidenepropyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate

ethyl (6S)-6-fluoro-6-[(3Z)-3-hydrazinyl-3-hydrazinylidenepropyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate (PubChem CID 162432847) has the molecular formula C15H28FN5O2 and a molecular weight of 329.42 g/mol. Its IUPAC name is ethyl (6S)-6-fluoro-6-[(3Z)-3-hydrazinyl-3-hydrazinylidenepropyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl (6S)-6-fluoro-6-[(3Z)-3-hydrazinyl-3-hydrazinylidenepropyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate
PubChem CID162432847
Molecular FormulaC15H28FN5O2
Molecular Weight329.42 g/mol
Exact Mass329.22
IUPAC Nameethyl (6S)-6-fluoro-6-[(3Z)-3-hydrazinyl-3-hydrazinylidenepropyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate
SMILESCCOC(=O)C1CC2C[C@@](F)(CC/C(=N/N)NN)CCC2CN1
InChIInChI=1S/C15H28FN5O2/c1-2-23-14(22)12-7-11-8-15(16,5-3-10(11)9-19-12)6-4-13(20-17)21-18/h10-12,19H,2-9,17-18H2,1H3,(H,20,21)/t10?,11?,12?,15-/m0/s1
InChIKeyMOQBBKJXVAJHBF-DLZGIZMMSA-N
XLogP0.55
TPSA114.76 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 50.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_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 ethyl (6S)-6-fluoro-6-[(3Z)-3-hydrazinyl-3-hydrazinylidenepropyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of ethyl (6S)-6-fluoro-6-[(3Z)-3-hydrazinyl-3-hydrazinylidenepropyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate (CID 162432847) is ethyl (6S)-6-fluoro-6-[(3Z)-3-hydrazinyl-3-hydrazinylidenepropyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for ethyl (6S)-6-fluoro-6-[(3Z)-3-hydrazinyl-3-hydrazinylidenepropyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for ethyl (6S)-6-fluoro-6-[(3Z)-3-hydrazinyl-3-hydrazinylidenepropyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate is CCOC(=O)C1CC2C[C@@](F)(CC/C(=N/N)NN)CCC2CN1.
What is the InChIKey of ethyl (6S)-6-fluoro-6-[(3Z)-3-hydrazinyl-3-hydrazinylidenepropyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate?
The InChIKey is MOQBBKJXVAJHBF-DLZGIZMMSA-N. The full InChI is InChI=1S/C15H28FN5O2/c1-2-23-14(22)12-7-11-8-15(16,5-3-10(11)9-19-12)6-4-13(20-17)21-18/h10-12,19H,2-9,17-18H2,1H3,(H,20,21)/t10?,11?,12?,15-/m0/s1.
What are the key properties of ethyl (6S)-6-fluoro-6-[(3Z)-3-hydrazinyl-3-hydrazinylidenepropyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate?
ethyl (6S)-6-fluoro-6-[(3Z)-3-hydrazinyl-3-hydrazinylidenepropyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate has a molecular weight of 329.42 g/mol, XLogP of 0.55, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6S)-6-fluoro-6-[(3Z)-3-hydrazinyl-3-hydrazinylidenepropyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 162432847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).