4-[(3E,5Z)-8-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-fluoroocta-1,3,5-trien-4-yl]morpholine

C18H28FN3O — CID 121342795

IUPAC4-[(3E,5Z)-8-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-fluoroocta-1,3,5-trien-4-yl]morpholine
SMILESC=C(F)/C=C(\C=C/CCN1CC2CNCC2C1)N1CCOCC1
InChIInChI=1S/C18H28FN3O/c1-15(19)10-18(22-6-8-23-9-7-22)4-2-3-5-21-13-16-11-20-12-17(16)14-21/h2,4,10,16-17,20H,1,3,5-9,11-14H2/b4-2-,18-10+
InChIKeySEBPIESGXNTGQX-FUJGRBOTSA-N
MW321.44 g/mol
LogP1.78
Rot. Bonds6

About 4-[(3E,5Z)-8-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-fluoroocta-1,3,5-trien-4-yl]morpholine

4-[(3E,5Z)-8-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-fluoroocta-1,3,5-trien-4-yl]morpholine (PubChem CID 121342795) has the molecular formula C18H28FN3O and a molecular weight of 321.44 g/mol. Its IUPAC name is 4-[(3E,5Z)-8-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-fluoroocta-1,3,5-trien-4-yl]morpholine.

Molecular Properties

Compound Name4-[(3E,5Z)-8-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-fluoroocta-1,3,5-trien-4-yl]morpholine
PubChem CID121342795
Molecular FormulaC18H28FN3O
Molecular Weight321.44 g/mol
Exact Mass321.22
IUPAC Name4-[(3E,5Z)-8-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-fluoroocta-1,3,5-trien-4-yl]morpholine
SMILESC=C(F)/C=C(\C=C/CCN1CC2CNCC2C1)N1CCOCC1
InChIInChI=1S/C18H28FN3O/c1-15(19)10-18(22-6-8-23-9-7-22)4-2-3-5-21-13-16-11-20-12-17(16)14-21/h2,4,10,16-17,20H,1,3,5-9,11-14H2/b4-2-,18-10+
InChIKeySEBPIESGXNTGQX-FUJGRBOTSA-N
XLogP1.78
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(3E,5Z)-8-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-fluoroocta-1,3,5-trien-4-yl]morpholine with MolForge

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Related Compounds

3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]propyl morpholine-4-carboxylate;ethane;molecular hydrogen
CID 144963157
4-[(2Z,4E)-6-methylideneocta-2,4-dien-4-yl]morpholine
CID 144607333
4-[(Z)-pent-3-enyl]morpholine
CID 142132381
5-(3-fluoropropyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 81114723
2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethanol;ethane
CID 169000293
4-[(3E,5Z)-7-bromohepta-1,3,5-trien-4-yl]morpholine
CID 138711415
4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-morpholin-4-ylbutan-1-one
CID 102682178
5-[2-(azetidin-3-yl)ethyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole
CID 145259565
3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N,N-dimethylpropan-1-amine
CID 58591136
4-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]morpholine
CID 142175589
4-[(2E,4Z)-6-bromohepta-2,4,6-trien-3-yl]morpholine
CID 155748079
4-[2-(azetidin-3-yl)ethyl]-1,4-oxazepane
CID 116679964

Frequently Asked Questions

What is the IUPAC name of 4-[(3E,5Z)-8-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-fluoroocta-1,3,5-trien-4-yl]morpholine?
The IUPAC name of 4-[(3E,5Z)-8-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-fluoroocta-1,3,5-trien-4-yl]morpholine (CID 121342795) is 4-[(3E,5Z)-8-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-fluoroocta-1,3,5-trien-4-yl]morpholine.
What is the SMILES notation for 4-[(3E,5Z)-8-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-fluoroocta-1,3,5-trien-4-yl]morpholine?
The canonical SMILES for 4-[(3E,5Z)-8-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-fluoroocta-1,3,5-trien-4-yl]morpholine is C=C(F)/C=C(\C=C/CCN1CC2CNCC2C1)N1CCOCC1.
What is the InChIKey of 4-[(3E,5Z)-8-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-fluoroocta-1,3,5-trien-4-yl]morpholine?
The InChIKey is SEBPIESGXNTGQX-FUJGRBOTSA-N. The full InChI is InChI=1S/C18H28FN3O/c1-15(19)10-18(22-6-8-23-9-7-22)4-2-3-5-21-13-16-11-20-12-17(16)14-21/h2,4,10,16-17,20H,1,3,5-9,11-14H2/b4-2-,18-10+.
What are the key properties of 4-[(3E,5Z)-8-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-fluoroocta-1,3,5-trien-4-yl]morpholine?
4-[(3E,5Z)-8-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-fluoroocta-1,3,5-trien-4-yl]morpholine has a molecular weight of 321.44 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3E,5Z)-8-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-fluoroocta-1,3,5-trien-4-yl]morpholine is sourced from PubChem (CID 121342795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).