(5S,6R,8S)-6-(3-chloro-5-fluorophenyl)-5-(4-chlorophenyl)-3-ethyl-8-methyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium

C25H27Cl2FNO+ — CID 163762035

IUPAC(5S,6R,8S)-6-(3-chloro-5-fluorophenyl)-5-(4-chlorophenyl)-3-ethyl-8-methyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium
SMILESC=CC[C@@]1(C)C[C@H](c2cc(F)cc(Cl)c2)[C@@H](c2ccc(Cl)cc2)[N+]2=C1OCC2CC
InChIInChI=1S/C25H27Cl2FNO/c1-4-10-25(3)14-22(17-11-19(27)13-20(28)12-17)23(16-6-8-18(26)9-7-16)29-21(5-2)15-30-24(25)29/h4,6-9,11-13,21-23H,1,5,10,14-15H2,2-3H3/q+1/t21?,22-,23-,25+/m1/s1
InChIKeyLYZNDVZGGHLGGN-OMXCSNCXSA-N
MW447.40 g/mol
LogP7.16
Rot. Bonds5

About (5S,6R,8S)-6-(3-chloro-5-fluorophenyl)-5-(4-chlorophenyl)-3-ethyl-8-methyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium

(5S,6R,8S)-6-(3-chloro-5-fluorophenyl)-5-(4-chlorophenyl)-3-ethyl-8-methyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium (PubChem CID 163762035) has the molecular formula C25H27Cl2FNO+ and a molecular weight of 447.40 g/mol. Its IUPAC name is (5S,6R,8S)-6-(3-chloro-5-fluorophenyl)-5-(4-chlorophenyl)-3-ethyl-8-methyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium.

Molecular Properties

Compound Name(5S,6R,8S)-6-(3-chloro-5-fluorophenyl)-5-(4-chlorophenyl)-3-ethyl-8-methyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium
PubChem CID163762035
Molecular FormulaC25H27Cl2FNO+
Molecular Weight447.40 g/mol
Exact Mass446.14
IUPAC Name(5S,6R,8S)-6-(3-chloro-5-fluorophenyl)-5-(4-chlorophenyl)-3-ethyl-8-methyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium
SMILESC=CC[C@@]1(C)C[C@H](c2cc(F)cc(Cl)c2)[C@@H](c2ccc(Cl)cc2)[N+]2=C1OCC2CC
InChIInChI=1S/C25H27Cl2FNO/c1-4-10-25(3)14-22(17-11-19(27)13-20(28)12-17)23(16-6-8-18(26)9-7-16)29-21(5-2)15-30-24(25)29/h4,6-9,11-13,21-23H,1,5,10,14-15H2,2-3H3/q+1/t21?,22-,23-,25+/m1/s1
InChIKeyLYZNDVZGGHLGGN-OMXCSNCXSA-N
XLogP7.16
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.40
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S,6R,8S)-6-(3-chloro-5-fluorophenyl)-5-(4-chlorophenyl)-3-ethyl-8-methyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium?
The IUPAC name of (5S,6R,8S)-6-(3-chloro-5-fluorophenyl)-5-(4-chlorophenyl)-3-ethyl-8-methyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium (CID 163762035) is (5S,6R,8S)-6-(3-chloro-5-fluorophenyl)-5-(4-chlorophenyl)-3-ethyl-8-methyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium.
What is the SMILES notation for (5S,6R,8S)-6-(3-chloro-5-fluorophenyl)-5-(4-chlorophenyl)-3-ethyl-8-methyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium?
The canonical SMILES for (5S,6R,8S)-6-(3-chloro-5-fluorophenyl)-5-(4-chlorophenyl)-3-ethyl-8-methyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium is C=CC[C@@]1(C)C[C@H](c2cc(F)cc(Cl)c2)[C@@H](c2ccc(Cl)cc2)[N+]2=C1OCC2CC.
What is the InChIKey of (5S,6R,8S)-6-(3-chloro-5-fluorophenyl)-5-(4-chlorophenyl)-3-ethyl-8-methyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium?
The InChIKey is LYZNDVZGGHLGGN-OMXCSNCXSA-N. The full InChI is InChI=1S/C25H27Cl2FNO/c1-4-10-25(3)14-22(17-11-19(27)13-20(28)12-17)23(16-6-8-18(26)9-7-16)29-21(5-2)15-30-24(25)29/h4,6-9,11-13,21-23H,1,5,10,14-15H2,2-3H3/q+1/t21?,22-,23-,25+/m1/s1.
What are the key properties of (5S,6R,8S)-6-(3-chloro-5-fluorophenyl)-5-(4-chlorophenyl)-3-ethyl-8-methyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium?
(5S,6R,8S)-6-(3-chloro-5-fluorophenyl)-5-(4-chlorophenyl)-3-ethyl-8-methyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium has a molecular weight of 447.40 g/mol, XLogP of 7.16, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R,8S)-6-(3-chloro-5-fluorophenyl)-5-(4-chlorophenyl)-3-ethyl-8-methyl-8-prop-2-enyl-3,5,6,7-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-4-ium is sourced from PubChem (CID 163762035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).