4-[(3aE,5Z,9E)-1-(2-fluoro-4-methylphenyl)-7,8-dihydrocycloocta[c]pyrazol-3-yl]morpholine

C20H22FN3O — CID 129237696

IUPAC4-[(3aE,5Z,9E)-1-(2-fluoro-4-methylphenyl)-7,8-dihydrocycloocta[c]pyrazol-3-yl]morpholine
SMILESCc1ccc(-n2nc(N3CCOCC3)c3/c2=C\CC/C=C\C=3)c(F)c1
InChIInChI=1S/C20H22FN3O/c1-15-8-9-19(17(21)14-15)24-18-7-5-3-2-4-6-16(18)20(22-24)23-10-12-25-13-11-23/h2,4,6-9,14H,3,5,10-13H2,1H3/b4-2-,16-6+,18-7+
InChIKeyPJLFZRRHCIHQGS-WPWWTMEHSA-N
MW339.41 g/mol
LogP2.07
Rot. Bonds2

About 4-[(3aE,5Z,9E)-1-(2-fluoro-4-methylphenyl)-7,8-dihydrocycloocta[c]pyrazol-3-yl]morpholine

4-[(3aE,5Z,9E)-1-(2-fluoro-4-methylphenyl)-7,8-dihydrocycloocta[c]pyrazol-3-yl]morpholine (PubChem CID 129237696) has the molecular formula C20H22FN3O and a molecular weight of 339.41 g/mol. Its IUPAC name is 4-[(3aE,5Z,9E)-1-(2-fluoro-4-methylphenyl)-7,8-dihydrocycloocta[c]pyrazol-3-yl]morpholine.

Molecular Properties

Compound Name4-[(3aE,5Z,9E)-1-(2-fluoro-4-methylphenyl)-7,8-dihydrocycloocta[c]pyrazol-3-yl]morpholine
PubChem CID129237696
Molecular FormulaC20H22FN3O
Molecular Weight339.41 g/mol
Exact Mass339.17
IUPAC Name4-[(3aE,5Z,9E)-1-(2-fluoro-4-methylphenyl)-7,8-dihydrocycloocta[c]pyrazol-3-yl]morpholine
SMILESCc1ccc(-n2nc(N3CCOCC3)c3/c2=C\CC/C=C\C=3)c(F)c1
InChIInChI=1S/C20H22FN3O/c1-15-8-9-19(17(21)14-15)24-18-7-5-3-2-4-6-16(18)20(22-24)23-10-12-25-13-11-23/h2,4,6-9,14H,3,5,10-13H2,1H3/b4-2-,16-6+,18-7+
InChIKeyPJLFZRRHCIHQGS-WPWWTMEHSA-N
XLogP2.07
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3aE,5Z,9E)-1-(2-fluoro-4-methylphenyl)-7,8-dihydrocycloocta[c]pyrazol-3-yl]morpholine?
The IUPAC name of 4-[(3aE,5Z,9E)-1-(2-fluoro-4-methylphenyl)-7,8-dihydrocycloocta[c]pyrazol-3-yl]morpholine (CID 129237696) is 4-[(3aE,5Z,9E)-1-(2-fluoro-4-methylphenyl)-7,8-dihydrocycloocta[c]pyrazol-3-yl]morpholine.
What is the SMILES notation for 4-[(3aE,5Z,9E)-1-(2-fluoro-4-methylphenyl)-7,8-dihydrocycloocta[c]pyrazol-3-yl]morpholine?
The canonical SMILES for 4-[(3aE,5Z,9E)-1-(2-fluoro-4-methylphenyl)-7,8-dihydrocycloocta[c]pyrazol-3-yl]morpholine is Cc1ccc(-n2nc(N3CCOCC3)c3/c2=C\CC/C=C\C=3)c(F)c1.
What is the InChIKey of 4-[(3aE,5Z,9E)-1-(2-fluoro-4-methylphenyl)-7,8-dihydrocycloocta[c]pyrazol-3-yl]morpholine?
The InChIKey is PJLFZRRHCIHQGS-WPWWTMEHSA-N. The full InChI is InChI=1S/C20H22FN3O/c1-15-8-9-19(17(21)14-15)24-18-7-5-3-2-4-6-16(18)20(22-24)23-10-12-25-13-11-23/h2,4,6-9,14H,3,5,10-13H2,1H3/b4-2-,16-6+,18-7+.
What are the key properties of 4-[(3aE,5Z,9E)-1-(2-fluoro-4-methylphenyl)-7,8-dihydrocycloocta[c]pyrazol-3-yl]morpholine?
4-[(3aE,5Z,9E)-1-(2-fluoro-4-methylphenyl)-7,8-dihydrocycloocta[c]pyrazol-3-yl]morpholine has a molecular weight of 339.41 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aE,5Z,9E)-1-(2-fluoro-4-methylphenyl)-7,8-dihydrocycloocta[c]pyrazol-3-yl]morpholine is sourced from PubChem (CID 129237696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).