ethyl 2-[(5aR,9aR)-2-[4-(trifluoromethyl)phenyl]-1,3,4,4a,5a,6,7,8,9,9a,10,10a-dodecahydropyrido[4,3-b]quinoxalin-5-yl]-1,3-oxazole-5-carboxylate

C24H29F3N4O3 — CID 162591540

IUPACethyl 2-[(5aR,9aR)-2-[4-(trifluoromethyl)phenyl]-1,3,4,4a,5a,6,7,8,9,9a,10,10a-dodecahydropyrido[4,3-b]quinoxalin-5-yl]-1,3-oxazole-5-carboxylate
SMILESCCOC(=O)c1cnc(N2C3CCN(c4ccc(C(F)(F)F)cc4)CC3N[C@@H]3CCCC[C@H]32)o1
InChIInChI=1S/C24H29F3N4O3/c1-2-33-22(32)21-13-28-23(34-21)31-19-6-4-3-5-17(19)29-18-14-30(12-11-20(18)31)16-9-7-15(8-10-16)24(25,26)27/h7-10,13,17-20,29H,2-6,11-12,14H2,1H3/t17-,18?,19-,20?/m1/s1
InChIKeyPYPRIEYKLBNGEG-ADEKHHIBSA-N
MW478.52 g/mol
LogP4.24
Rot. Bonds4

About ethyl 2-[(5aR,9aR)-2-[4-(trifluoromethyl)phenyl]-1,3,4,4a,5a,6,7,8,9,9a,10,10a-dodecahydropyrido[4,3-b]quinoxalin-5-yl]-1,3-oxazole-5-carboxylate

ethyl 2-[(5aR,9aR)-2-[4-(trifluoromethyl)phenyl]-1,3,4,4a,5a,6,7,8,9,9a,10,10a-dodecahydropyrido[4,3-b]quinoxalin-5-yl]-1,3-oxazole-5-carboxylate (PubChem CID 162591540) has the molecular formula C24H29F3N4O3 and a molecular weight of 478.52 g/mol. Its IUPAC name is ethyl 2-[(5aR,9aR)-2-[4-(trifluoromethyl)phenyl]-1,3,4,4a,5a,6,7,8,9,9a,10,10a-dodecahydropyrido[4,3-b]quinoxalin-5-yl]-1,3-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(5aR,9aR)-2-[4-(trifluoromethyl)phenyl]-1,3,4,4a,5a,6,7,8,9,9a,10,10a-dodecahydropyrido[4,3-b]quinoxalin-5-yl]-1,3-oxazole-5-carboxylate
PubChem CID162591540
Molecular FormulaC24H29F3N4O3
Molecular Weight478.52 g/mol
Exact Mass478.22
IUPAC Nameethyl 2-[(5aR,9aR)-2-[4-(trifluoromethyl)phenyl]-1,3,4,4a,5a,6,7,8,9,9a,10,10a-dodecahydropyrido[4,3-b]quinoxalin-5-yl]-1,3-oxazole-5-carboxylate
SMILESCCOC(=O)c1cnc(N2C3CCN(c4ccc(C(F)(F)F)cc4)CC3N[C@@H]3CCCC[C@H]32)o1
InChIInChI=1S/C24H29F3N4O3/c1-2-33-22(32)21-13-28-23(34-21)31-19-6-4-3-5-17(19)29-18-14-30(12-11-20(18)31)16-9-7-15(8-10-16)24(25,26)27/h7-10,13,17-20,29H,2-6,11-12,14H2,1H3/t17-,18?,19-,20?/m1/s1
InChIKeyPYPRIEYKLBNGEG-ADEKHHIBSA-N
XLogP4.24
TPSA70.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[(5aR,9aR)-2-[4-(trifluoromethyl)phenyl]-1,3,4,4a,5a,6,7,8,9,9a,10,10a-dodecahydropyrido[4,3-b]quinoxalin-5-yl]-1,3-oxazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5aR,9aR)-2-[4-(trifluoromethyl)phenyl]-1,3,4,4a,5a,6,7,8,9,9a,10,10a-dodecahydropyrido[4,3-b]quinoxalin-5-yl]-1,3-oxazole-5-carboxylate?
The IUPAC name of ethyl 2-[(5aR,9aR)-2-[4-(trifluoromethyl)phenyl]-1,3,4,4a,5a,6,7,8,9,9a,10,10a-dodecahydropyrido[4,3-b]quinoxalin-5-yl]-1,3-oxazole-5-carboxylate (CID 162591540) is ethyl 2-[(5aR,9aR)-2-[4-(trifluoromethyl)phenyl]-1,3,4,4a,5a,6,7,8,9,9a,10,10a-dodecahydropyrido[4,3-b]quinoxalin-5-yl]-1,3-oxazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[(5aR,9aR)-2-[4-(trifluoromethyl)phenyl]-1,3,4,4a,5a,6,7,8,9,9a,10,10a-dodecahydropyrido[4,3-b]quinoxalin-5-yl]-1,3-oxazole-5-carboxylate?
The canonical SMILES for ethyl 2-[(5aR,9aR)-2-[4-(trifluoromethyl)phenyl]-1,3,4,4a,5a,6,7,8,9,9a,10,10a-dodecahydropyrido[4,3-b]quinoxalin-5-yl]-1,3-oxazole-5-carboxylate is CCOC(=O)c1cnc(N2C3CCN(c4ccc(C(F)(F)F)cc4)CC3N[C@@H]3CCCC[C@H]32)o1.
What is the InChIKey of ethyl 2-[(5aR,9aR)-2-[4-(trifluoromethyl)phenyl]-1,3,4,4a,5a,6,7,8,9,9a,10,10a-dodecahydropyrido[4,3-b]quinoxalin-5-yl]-1,3-oxazole-5-carboxylate?
The InChIKey is PYPRIEYKLBNGEG-ADEKHHIBSA-N. The full InChI is InChI=1S/C24H29F3N4O3/c1-2-33-22(32)21-13-28-23(34-21)31-19-6-4-3-5-17(19)29-18-14-30(12-11-20(18)31)16-9-7-15(8-10-16)24(25,26)27/h7-10,13,17-20,29H,2-6,11-12,14H2,1H3/t17-,18?,19-,20?/m1/s1.
What are the key properties of ethyl 2-[(5aR,9aR)-2-[4-(trifluoromethyl)phenyl]-1,3,4,4a,5a,6,7,8,9,9a,10,10a-dodecahydropyrido[4,3-b]quinoxalin-5-yl]-1,3-oxazole-5-carboxylate?
ethyl 2-[(5aR,9aR)-2-[4-(trifluoromethyl)phenyl]-1,3,4,4a,5a,6,7,8,9,9a,10,10a-dodecahydropyrido[4,3-b]quinoxalin-5-yl]-1,3-oxazole-5-carboxylate has a molecular weight of 478.52 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5aR,9aR)-2-[4-(trifluoromethyl)phenyl]-1,3,4,4a,5a,6,7,8,9,9a,10,10a-dodecahydropyrido[4,3-b]quinoxalin-5-yl]-1,3-oxazole-5-carboxylate is sourced from PubChem (CID 162591540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).