(2S,4aS,5S,10bS)-9-[difluoro(iodo)methyl]-5-ethenyl-2-propyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline

C18H22F2INO — CID 163868029

IUPAC(2S,4aS,5S,10bS)-9-[difluoro(iodo)methyl]-5-ethenyl-2-propyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESC=C[C@@H]1Nc2ccc(C(F)(F)I)cc2[C@H]2O[C@@H](CCC)CC[C@@H]12
InChIInChI=1S/C18H22F2INO/c1-3-5-12-7-8-13-15(4-2)22-16-9-6-11(18(19,20)21)10-14(16)17(13)23-12/h4,6,9-10,12-13,15,17,22H,2-3,5,7-8H2,1H3/t12-,13-,15-,17-/m0/s1
InChIKeyPIJBMTUMKMIPAF-HPZZRFSDSA-N
MW433.28 g/mol
LogP5.79
Rot. Bonds4

About (2S,4aS,5S,10bS)-9-[difluoro(iodo)methyl]-5-ethenyl-2-propyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline

(2S,4aS,5S,10bS)-9-[difluoro(iodo)methyl]-5-ethenyl-2-propyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (PubChem CID 163868029) has the molecular formula C18H22F2INO and a molecular weight of 433.28 g/mol. Its IUPAC name is (2S,4aS,5S,10bS)-9-[difluoro(iodo)methyl]-5-ethenyl-2-propyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.

Molecular Properties

Compound Name(2S,4aS,5S,10bS)-9-[difluoro(iodo)methyl]-5-ethenyl-2-propyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
PubChem CID163868029
Molecular FormulaC18H22F2INO
Molecular Weight433.28 g/mol
Exact Mass433.07
IUPAC Name(2S,4aS,5S,10bS)-9-[difluoro(iodo)methyl]-5-ethenyl-2-propyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESC=C[C@@H]1Nc2ccc(C(F)(F)I)cc2[C@H]2O[C@@H](CCC)CC[C@@H]12
InChIInChI=1S/C18H22F2INO/c1-3-5-12-7-8-13-15(4-2)22-16-9-6-11(18(19,20)21)10-14(16)17(13)23-12/h4,6,9-10,12-13,15,17,22H,2-3,5,7-8H2,1H3/t12-,13-,15-,17-/m0/s1
InChIKeyPIJBMTUMKMIPAF-HPZZRFSDSA-N
XLogP5.79
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.28
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4aS,5S,10bS)-9-[difluoro(iodo)methyl]-5-ethenyl-2-propyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The IUPAC name of (2S,4aS,5S,10bS)-9-[difluoro(iodo)methyl]-5-ethenyl-2-propyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (CID 163868029) is (2S,4aS,5S,10bS)-9-[difluoro(iodo)methyl]-5-ethenyl-2-propyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.
What is the SMILES notation for (2S,4aS,5S,10bS)-9-[difluoro(iodo)methyl]-5-ethenyl-2-propyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The canonical SMILES for (2S,4aS,5S,10bS)-9-[difluoro(iodo)methyl]-5-ethenyl-2-propyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is C=C[C@@H]1Nc2ccc(C(F)(F)I)cc2[C@H]2O[C@@H](CCC)CC[C@@H]12.
What is the InChIKey of (2S,4aS,5S,10bS)-9-[difluoro(iodo)methyl]-5-ethenyl-2-propyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The InChIKey is PIJBMTUMKMIPAF-HPZZRFSDSA-N. The full InChI is InChI=1S/C18H22F2INO/c1-3-5-12-7-8-13-15(4-2)22-16-9-6-11(18(19,20)21)10-14(16)17(13)23-12/h4,6,9-10,12-13,15,17,22H,2-3,5,7-8H2,1H3/t12-,13-,15-,17-/m0/s1.
What are the key properties of (2S,4aS,5S,10bS)-9-[difluoro(iodo)methyl]-5-ethenyl-2-propyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
(2S,4aS,5S,10bS)-9-[difluoro(iodo)methyl]-5-ethenyl-2-propyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline has a molecular weight of 433.28 g/mol, XLogP of 5.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS,5S,10bS)-9-[difluoro(iodo)methyl]-5-ethenyl-2-propyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is sourced from PubChem (CID 163868029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).