(6S)-4,5-bis(ethenyl)-6-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbaldehyde;(6S)-6-methyloxan-3-one

C22H26FNO3 — CID 163401791

IUPAC(6S)-4,5-bis(ethenyl)-6-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbaldehyde;(6S)-6-methyloxan-3-one
SMILESC=CC1=C(C=C)[C@H](c2ccc(F)cc2)N(C=O)CC1.C[C@H]1CCC(=O)CO1
InChIInChI=1S/C16H16FNO.C6H10O2/c1-3-12-9-10-18(11-19)16(15(12)4-2)13-5-7-14(17)8-6-13;1-5-2-3-6(7)4-8-5/h3-8,11,16H,1-2,9-10H2;5H,2-4H2,1H3/t16-;5-/m00/s1
InChIKeyQEGFPPRKDSKZIB-RKOXYHGBSA-N
MW371.45 g/mol
LogP4.15
Rot. Bonds4

About (6S)-4,5-bis(ethenyl)-6-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbaldehyde;(6S)-6-methyloxan-3-one

(6S)-4,5-bis(ethenyl)-6-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbaldehyde;(6S)-6-methyloxan-3-one (PubChem CID 163401791) has the molecular formula C22H26FNO3 and a molecular weight of 371.45 g/mol. Its IUPAC name is (6S)-4,5-bis(ethenyl)-6-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbaldehyde;(6S)-6-methyloxan-3-one.

Molecular Properties

Compound Name(6S)-4,5-bis(ethenyl)-6-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbaldehyde;(6S)-6-methyloxan-3-one
PubChem CID163401791
Molecular FormulaC22H26FNO3
Molecular Weight371.45 g/mol
Exact Mass371.19
IUPAC Name(6S)-4,5-bis(ethenyl)-6-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbaldehyde;(6S)-6-methyloxan-3-one
SMILESC=CC1=C(C=C)[C@H](c2ccc(F)cc2)N(C=O)CC1.C[C@H]1CCC(=O)CO1
InChIInChI=1S/C16H16FNO.C6H10O2/c1-3-12-9-10-18(11-19)16(15(12)4-2)13-5-7-14(17)8-6-13;1-5-2-3-6(7)4-8-5/h3-8,11,16H,1-2,9-10H2;5H,2-4H2,1H3/t16-;5-/m00/s1
InChIKeyQEGFPPRKDSKZIB-RKOXYHGBSA-N
XLogP4.15
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.45
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(S)-1-(3,4-Difluoro-phenyl)-ethyl]-1-oxa-3-aza-spiro[5.5]undecane-2,9-dione
CID 56595758
3-[(S)-1-(4-Fluoro-phenyl)-ethyl]-1-oxa-3-aza-spiro[5.5]undecane-2,9-dione
CID 67996158
N-{[1-(2-fluorobenzyl)piperidin-4-yl]methyl}-N-(2-methoxyethyl)tetrahydro-2H-pyran-2-carboxamide
CID 72858128
4-Benzyl-2-[(4-fluorophenyl)methyl]-5-methylmorpholin-3-one
CID 67538148
(S)-4-Benzyl-2-(4-fluoro-benzyl)-5-methyl-morpholin-3-one
CID 67538151
3-[(S)-1-(2,4-Difluoro-phenyl)-ethyl]-1-oxa-3-aza-spiro[5.5]undecane-2,9-dione
CID 67996029
(5S)-4-benzyl-2-[(4-fluorophenyl)methyl]-5-methylmorpholin-3-one
CID 70861716
3-[1-(3,4-Difluorophenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione
CID 76371388
3-[1-(2,4-Difluorophenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione
CID 77394023
3-[1-(4-Fluorophenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione
CID 77394067
4-Benzyl-2-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-5-methylmorpholin-3-one
CID 90874029
[(6S)-4,5-bis(ethenyl)-6-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-[(2R,5R)-4,5-dimethyloxan-2-yl]methanone
CID 163401743

Frequently Asked Questions

What is the IUPAC name of (6S)-4,5-bis(ethenyl)-6-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbaldehyde;(6S)-6-methyloxan-3-one?
The IUPAC name of (6S)-4,5-bis(ethenyl)-6-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbaldehyde;(6S)-6-methyloxan-3-one (CID 163401791) is (6S)-4,5-bis(ethenyl)-6-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbaldehyde;(6S)-6-methyloxan-3-one.
What is the SMILES notation for (6S)-4,5-bis(ethenyl)-6-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbaldehyde;(6S)-6-methyloxan-3-one?
The canonical SMILES for (6S)-4,5-bis(ethenyl)-6-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbaldehyde;(6S)-6-methyloxan-3-one is C=CC1=C(C=C)[C@H](c2ccc(F)cc2)N(C=O)CC1.C[C@H]1CCC(=O)CO1.
What is the InChIKey of (6S)-4,5-bis(ethenyl)-6-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbaldehyde;(6S)-6-methyloxan-3-one?
The InChIKey is QEGFPPRKDSKZIB-RKOXYHGBSA-N. The full InChI is InChI=1S/C16H16FNO.C6H10O2/c1-3-12-9-10-18(11-19)16(15(12)4-2)13-5-7-14(17)8-6-13;1-5-2-3-6(7)4-8-5/h3-8,11,16H,1-2,9-10H2;5H,2-4H2,1H3/t16-;5-/m00/s1.
What are the key properties of (6S)-4,5-bis(ethenyl)-6-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbaldehyde;(6S)-6-methyloxan-3-one?
(6S)-4,5-bis(ethenyl)-6-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbaldehyde;(6S)-6-methyloxan-3-one has a molecular weight of 371.45 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4,5-bis(ethenyl)-6-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbaldehyde;(6S)-6-methyloxan-3-one is sourced from PubChem (CID 163401791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).