8-methyl-7-[(Z)-3-methylidenepent-1-enyl]-5-(2,4,5-trifluorophenyl)-3,4,4a,5,6,8a-hexahydro-2H-pyrano[3,2-c]pyridine

C21H24F3NO — CID 143070114

IUPAC8-methyl-7-[(Z)-3-methylidenepent-1-enyl]-5-(2,4,5-trifluorophenyl)-3,4,4a,5,6,8a-hexahydro-2H-pyrano[3,2-c]pyridine
SMILESC=C(/C=C\C1=C(C)C2OCCCC2C(c2cc(F)c(F)cc2F)N1)CC
InChIInChI=1S/C21H24F3NO/c1-4-12(2)7-8-19-13(3)21-14(6-5-9-26-21)20(25-19)15-10-17(23)18(24)11-16(15)22/h7-8,10-11,14,20-21,25H,2,4-6,9H2,1,3H3/b8-7-
InChIKeyKRISPIUVFSOKPA-FPLPWBNLSA-N
MW363.42 g/mol
LogP5.34
Rot. Bonds4

About 8-methyl-7-[(Z)-3-methylidenepent-1-enyl]-5-(2,4,5-trifluorophenyl)-3,4,4a,5,6,8a-hexahydro-2H-pyrano[3,2-c]pyridine

8-methyl-7-[(Z)-3-methylidenepent-1-enyl]-5-(2,4,5-trifluorophenyl)-3,4,4a,5,6,8a-hexahydro-2H-pyrano[3,2-c]pyridine (PubChem CID 143070114) has the molecular formula C21H24F3NO and a molecular weight of 363.42 g/mol. Its IUPAC name is 8-methyl-7-[(Z)-3-methylidenepent-1-enyl]-5-(2,4,5-trifluorophenyl)-3,4,4a,5,6,8a-hexahydro-2H-pyrano[3,2-c]pyridine.

Molecular Properties

Compound Name8-methyl-7-[(Z)-3-methylidenepent-1-enyl]-5-(2,4,5-trifluorophenyl)-3,4,4a,5,6,8a-hexahydro-2H-pyrano[3,2-c]pyridine
PubChem CID143070114
Molecular FormulaC21H24F3NO
Molecular Weight363.42 g/mol
Exact Mass363.18
IUPAC Name8-methyl-7-[(Z)-3-methylidenepent-1-enyl]-5-(2,4,5-trifluorophenyl)-3,4,4a,5,6,8a-hexahydro-2H-pyrano[3,2-c]pyridine
SMILESC=C(/C=C\C1=C(C)C2OCCCC2C(c2cc(F)c(F)cc2F)N1)CC
InChIInChI=1S/C21H24F3NO/c1-4-12(2)7-8-19-13(3)21-14(6-5-9-26-21)20(25-19)15-10-17(23)18(24)11-16(15)22/h7-8,10-11,14,20-21,25H,2,4-6,9H2,1,3H3/b8-7-
InChIKeyKRISPIUVFSOKPA-FPLPWBNLSA-N
XLogP5.34
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.42
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 8-methyl-7-[(Z)-3-methylidenepent-1-enyl]-5-(2,4,5-trifluorophenyl)-3,4,4a,5,6,8a-hexahydro-2H-pyrano[3,2-c]pyridine with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-7-[(Z)-3-methylidenepent-1-enyl]-5-(2,4,5-trifluorophenyl)-3,4,4a,5,6,8a-hexahydro-2H-pyrano[3,2-c]pyridine?
The IUPAC name of 8-methyl-7-[(Z)-3-methylidenepent-1-enyl]-5-(2,4,5-trifluorophenyl)-3,4,4a,5,6,8a-hexahydro-2H-pyrano[3,2-c]pyridine (CID 143070114) is 8-methyl-7-[(Z)-3-methylidenepent-1-enyl]-5-(2,4,5-trifluorophenyl)-3,4,4a,5,6,8a-hexahydro-2H-pyrano[3,2-c]pyridine.
What is the SMILES notation for 8-methyl-7-[(Z)-3-methylidenepent-1-enyl]-5-(2,4,5-trifluorophenyl)-3,4,4a,5,6,8a-hexahydro-2H-pyrano[3,2-c]pyridine?
The canonical SMILES for 8-methyl-7-[(Z)-3-methylidenepent-1-enyl]-5-(2,4,5-trifluorophenyl)-3,4,4a,5,6,8a-hexahydro-2H-pyrano[3,2-c]pyridine is C=C(/C=C\C1=C(C)C2OCCCC2C(c2cc(F)c(F)cc2F)N1)CC.
What is the InChIKey of 8-methyl-7-[(Z)-3-methylidenepent-1-enyl]-5-(2,4,5-trifluorophenyl)-3,4,4a,5,6,8a-hexahydro-2H-pyrano[3,2-c]pyridine?
The InChIKey is KRISPIUVFSOKPA-FPLPWBNLSA-N. The full InChI is InChI=1S/C21H24F3NO/c1-4-12(2)7-8-19-13(3)21-14(6-5-9-26-21)20(25-19)15-10-17(23)18(24)11-16(15)22/h7-8,10-11,14,20-21,25H,2,4-6,9H2,1,3H3/b8-7-.
What are the key properties of 8-methyl-7-[(Z)-3-methylidenepent-1-enyl]-5-(2,4,5-trifluorophenyl)-3,4,4a,5,6,8a-hexahydro-2H-pyrano[3,2-c]pyridine?
8-methyl-7-[(Z)-3-methylidenepent-1-enyl]-5-(2,4,5-trifluorophenyl)-3,4,4a,5,6,8a-hexahydro-2H-pyrano[3,2-c]pyridine has a molecular weight of 363.42 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-7-[(Z)-3-methylidenepent-1-enyl]-5-(2,4,5-trifluorophenyl)-3,4,4a,5,6,8a-hexahydro-2H-pyrano[3,2-c]pyridine is sourced from PubChem (CID 143070114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).