[4-[(E)-[2-[[4-(1-methyl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-4-yl)phenyl]methylamino]-2-oxoethoxy]iminomethyl]phenyl] thiohypofluorite

C27H31FN4O2S — CID 167282063

IUPAC[4-[(E)-[2-[[4-(1-methyl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-4-yl)phenyl]methylamino]-2-oxoethoxy]iminomethyl]phenyl] thiohypofluorite
SMILESCC1=NN=C(c2ccc(CNC(=O)CO/N=C/c3ccc(SF)cc3)cc2)C2CCCCCCC12
InChIInChI=1S/C27H31FN4O2S/c1-19-24-6-4-2-3-5-7-25(24)27(32-31-19)22-12-8-20(9-13-22)16-29-26(33)18-34-30-17-21-10-14-23(35-28)15-11-21/h8-15,17,24-25H,2-7,16,18H2,1H3,(H,29,33)/b30-17+
InChIKeyYIGGTORVLWHROO-OCSSWDANSA-N
MW494.64 g/mol
LogP6.10
Rot. Bonds8

About [4-[(E)-[2-[[4-(1-methyl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-4-yl)phenyl]methylamino]-2-oxoethoxy]iminomethyl]phenyl] thiohypofluorite

[4-[(E)-[2-[[4-(1-methyl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-4-yl)phenyl]methylamino]-2-oxoethoxy]iminomethyl]phenyl] thiohypofluorite (PubChem CID 167282063) has the molecular formula C27H31FN4O2S and a molecular weight of 494.64 g/mol. Its IUPAC name is [4-[(E)-[2-[[4-(1-methyl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-4-yl)phenyl]methylamino]-2-oxoethoxy]iminomethyl]phenyl] thiohypofluorite.

Molecular Properties

Compound Name[4-[(E)-[2-[[4-(1-methyl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-4-yl)phenyl]methylamino]-2-oxoethoxy]iminomethyl]phenyl] thiohypofluorite
PubChem CID167282063
Molecular FormulaC27H31FN4O2S
Molecular Weight494.64 g/mol
Exact Mass494.22
IUPAC Name[4-[(E)-[2-[[4-(1-methyl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-4-yl)phenyl]methylamino]-2-oxoethoxy]iminomethyl]phenyl] thiohypofluorite
SMILESCC1=NN=C(c2ccc(CNC(=O)CO/N=C/c3ccc(SF)cc3)cc2)C2CCCCCCC12
InChIInChI=1S/C27H31FN4O2S/c1-19-24-6-4-2-3-5-7-25(24)27(32-31-19)22-12-8-20(9-13-22)16-29-26(33)18-34-30-17-21-10-14-23(35-28)15-11-21/h8-15,17,24-25H,2-7,16,18H2,1H3,(H,29,33)/b30-17+
InChIKeyYIGGTORVLWHROO-OCSSWDANSA-N
XLogP6.10
TPSA75.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.64
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[(E)-[2-[[4-(1-methyl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-4-yl)phenyl]methylamino]-2-oxoethoxy]iminomethyl]phenyl] thiohypofluorite with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[2-[[4-(1-methyl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-4-yl)phenyl]methylamino]-2-oxoethoxy]iminomethyl]phenyl] thiohypofluorite?
The IUPAC name of [4-[(E)-[2-[[4-(1-methyl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-4-yl)phenyl]methylamino]-2-oxoethoxy]iminomethyl]phenyl] thiohypofluorite (CID 167282063) is [4-[(E)-[2-[[4-(1-methyl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-4-yl)phenyl]methylamino]-2-oxoethoxy]iminomethyl]phenyl] thiohypofluorite.
What is the SMILES notation for [4-[(E)-[2-[[4-(1-methyl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-4-yl)phenyl]methylamino]-2-oxoethoxy]iminomethyl]phenyl] thiohypofluorite?
The canonical SMILES for [4-[(E)-[2-[[4-(1-methyl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-4-yl)phenyl]methylamino]-2-oxoethoxy]iminomethyl]phenyl] thiohypofluorite is CC1=NN=C(c2ccc(CNC(=O)CO/N=C/c3ccc(SF)cc3)cc2)C2CCCCCCC12.
What is the InChIKey of [4-[(E)-[2-[[4-(1-methyl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-4-yl)phenyl]methylamino]-2-oxoethoxy]iminomethyl]phenyl] thiohypofluorite?
The InChIKey is YIGGTORVLWHROO-OCSSWDANSA-N. The full InChI is InChI=1S/C27H31FN4O2S/c1-19-24-6-4-2-3-5-7-25(24)27(32-31-19)22-12-8-20(9-13-22)16-29-26(33)18-34-30-17-21-10-14-23(35-28)15-11-21/h8-15,17,24-25H,2-7,16,18H2,1H3,(H,29,33)/b30-17+.
What are the key properties of [4-[(E)-[2-[[4-(1-methyl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-4-yl)phenyl]methylamino]-2-oxoethoxy]iminomethyl]phenyl] thiohypofluorite?
[4-[(E)-[2-[[4-(1-methyl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-4-yl)phenyl]methylamino]-2-oxoethoxy]iminomethyl]phenyl] thiohypofluorite has a molecular weight of 494.64 g/mol, XLogP of 6.10, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-[2-[[4-(1-methyl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-4-yl)phenyl]methylamino]-2-oxoethoxy]iminomethyl]phenyl] thiohypofluorite is sourced from PubChem (CID 167282063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).