(1S,8aR)-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-3-(3-bromophenyl)-3,5,6,7,8,8a-hexahydro-1H-[1,3]oxazolo[3,4-a]pyridine

C24H19BrF6N2O — CID 50906906

IUPAC(1S,8aR)-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-3-(3-bromophenyl)-3,5,6,7,8,8a-hexahydro-1H-[1,3]oxazolo[3,4-a]pyridine
SMILESFC(F)(F)c1cc([C@@H]2OC(c3cccc(Br)c3)N3CCCC[C@H]23)c2cccc(C(F)(F)F)c2n1
InChIInChI=1S/C24H19BrF6N2O/c25-14-6-3-5-13(11-14)22-33-10-2-1-9-18(33)21(34-22)16-12-19(24(29,30)31)32-20-15(16)7-4-8-17(20)23(26,27)28/h3-8,11-12,18,21-22H,1-2,9-10H2/t18-,21+,22?/m1/s1
InChIKeySBUXIQVGABXQNQ-LJDIEGPPSA-N
MW545.32 g/mol
LogP7.66
Rot. Bonds2

About (1S,8aR)-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-3-(3-bromophenyl)-3,5,6,7,8,8a-hexahydro-1H-[1,3]oxazolo[3,4-a]pyridine

(1S,8aR)-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-3-(3-bromophenyl)-3,5,6,7,8,8a-hexahydro-1H-[1,3]oxazolo[3,4-a]pyridine (PubChem CID 50906906) has the molecular formula C24H19BrF6N2O and a molecular weight of 545.32 g/mol. Its IUPAC name is (1S,8aR)-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-3-(3-bromophenyl)-3,5,6,7,8,8a-hexahydro-1H-[1,3]oxazolo[3,4-a]pyridine.

Molecular Properties

Compound Name(1S,8aR)-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-3-(3-bromophenyl)-3,5,6,7,8,8a-hexahydro-1H-[1,3]oxazolo[3,4-a]pyridine
PubChem CID50906906
Molecular FormulaC24H19BrF6N2O
Molecular Weight545.32 g/mol
Exact Mass544.06
IUPAC Name(1S,8aR)-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-3-(3-bromophenyl)-3,5,6,7,8,8a-hexahydro-1H-[1,3]oxazolo[3,4-a]pyridine
SMILESFC(F)(F)c1cc([C@@H]2OC(c3cccc(Br)c3)N3CCCC[C@H]23)c2cccc(C(F)(F)F)c2n1
InChIInChI=1S/C24H19BrF6N2O/c25-14-6-3-5-13(11-14)22-33-10-2-1-9-18(33)21(34-22)16-12-19(24(29,30)31)32-20-15(16)7-4-8-17(20)23(26,27)28/h3-8,11-12,18,21-22H,1-2,9-10H2/t18-,21+,22?/m1/s1
InChIKeySBUXIQVGABXQNQ-LJDIEGPPSA-N
XLogP7.66
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.32
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,8aR)-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-3-(3-bromophenyl)-3,5,6,7,8,8a-hexahydro-1H-[1,3]oxazolo[3,4-a]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,8aR)-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-3-(3-bromophenyl)-3,5,6,7,8,8a-hexahydro-1H-[1,3]oxazolo[3,4-a]pyridine?
The IUPAC name of (1S,8aR)-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-3-(3-bromophenyl)-3,5,6,7,8,8a-hexahydro-1H-[1,3]oxazolo[3,4-a]pyridine (CID 50906906) is (1S,8aR)-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-3-(3-bromophenyl)-3,5,6,7,8,8a-hexahydro-1H-[1,3]oxazolo[3,4-a]pyridine.
What is the SMILES notation for (1S,8aR)-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-3-(3-bromophenyl)-3,5,6,7,8,8a-hexahydro-1H-[1,3]oxazolo[3,4-a]pyridine?
The canonical SMILES for (1S,8aR)-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-3-(3-bromophenyl)-3,5,6,7,8,8a-hexahydro-1H-[1,3]oxazolo[3,4-a]pyridine is FC(F)(F)c1cc([C@@H]2OC(c3cccc(Br)c3)N3CCCC[C@H]23)c2cccc(C(F)(F)F)c2n1.
What is the InChIKey of (1S,8aR)-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-3-(3-bromophenyl)-3,5,6,7,8,8a-hexahydro-1H-[1,3]oxazolo[3,4-a]pyridine?
The InChIKey is SBUXIQVGABXQNQ-LJDIEGPPSA-N. The full InChI is InChI=1S/C24H19BrF6N2O/c25-14-6-3-5-13(11-14)22-33-10-2-1-9-18(33)21(34-22)16-12-19(24(29,30)31)32-20-15(16)7-4-8-17(20)23(26,27)28/h3-8,11-12,18,21-22H,1-2,9-10H2/t18-,21+,22?/m1/s1.
What are the key properties of (1S,8aR)-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-3-(3-bromophenyl)-3,5,6,7,8,8a-hexahydro-1H-[1,3]oxazolo[3,4-a]pyridine?
(1S,8aR)-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-3-(3-bromophenyl)-3,5,6,7,8,8a-hexahydro-1H-[1,3]oxazolo[3,4-a]pyridine has a molecular weight of 545.32 g/mol, XLogP of 7.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8aR)-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-3-(3-bromophenyl)-3,5,6,7,8,8a-hexahydro-1H-[1,3]oxazolo[3,4-a]pyridine is sourced from PubChem (CID 50906906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).