(4aS,8aS)-4-(2-methoxyethyl)-6-[(2-methylphenyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)

C22H30F6N2O6 — CID 155847063

IUPAC(4aS,8aS)-4-(2-methoxyethyl)-6-[(2-methylphenyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
SMILESCOCCN1CCO[C@H]2CCN(Cc3ccccc3C)C[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N2O2.2C2HF3O2/c1-15-5-3-4-6-16(15)13-19-8-7-18-17(14-19)20(9-11-21-2)10-12-22-18;2*3-2(4,5)1(6)7/h3-6,17-18H,7-14H2,1-2H3;2*(H,6,7)/t17-,18-;;/m0../s1
InChIKeyZFHUYGXABFGROZ-MPGISEFESA-N
MW532.48 g/mol
LogP3.18
Rot. Bonds5

About (4aS,8aS)-4-(2-methoxyethyl)-6-[(2-methylphenyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)

(4aS,8aS)-4-(2-methoxyethyl)-6-[(2-methylphenyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155847063) has the molecular formula C22H30F6N2O6 and a molecular weight of 532.48 g/mol. Its IUPAC name is (4aS,8aS)-4-(2-methoxyethyl)-6-[(2-methylphenyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(4aS,8aS)-4-(2-methoxyethyl)-6-[(2-methylphenyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155847063
Molecular FormulaC22H30F6N2O6
Molecular Weight532.48 g/mol
Exact Mass532.20
IUPAC Name(4aS,8aS)-4-(2-methoxyethyl)-6-[(2-methylphenyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
SMILESCOCCN1CCO[C@H]2CCN(Cc3ccccc3C)C[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N2O2.2C2HF3O2/c1-15-5-3-4-6-16(15)13-19-8-7-18-17(14-19)20(9-11-21-2)10-12-22-18;2*3-2(4,5)1(6)7/h3-6,17-18H,7-14H2,1-2H3;2*(H,6,7)/t17-,18-;;/m0../s1
InChIKeyZFHUYGXABFGROZ-MPGISEFESA-N
XLogP3.18
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.48
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4aS,8aS)-4-(2-methoxyethyl)-6-[(2-methylphenyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

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CID 118747190
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4-[1-[[2-(Trifluoromethyl)phenyl]methyl]piperidin-3-yl]morpholine
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2-[4-[[2-(Trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl acetate
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Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-4-(2-methoxyethyl)-6-[(2-methylphenyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (4aS,8aS)-4-(2-methoxyethyl)-6-[(2-methylphenyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) (CID 155847063) is (4aS,8aS)-4-(2-methoxyethyl)-6-[(2-methylphenyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (4aS,8aS)-4-(2-methoxyethyl)-6-[(2-methylphenyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (4aS,8aS)-4-(2-methoxyethyl)-6-[(2-methylphenyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) is COCCN1CCO[C@H]2CCN(Cc3ccccc3C)C[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (4aS,8aS)-4-(2-methoxyethyl)-6-[(2-methylphenyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is ZFHUYGXABFGROZ-MPGISEFESA-N. The full InChI is InChI=1S/C18H28N2O2.2C2HF3O2/c1-15-5-3-4-6-16(15)13-19-8-7-18-17(14-19)20(9-11-21-2)10-12-22-18;2*3-2(4,5)1(6)7/h3-6,17-18H,7-14H2,1-2H3;2*(H,6,7)/t17-,18-;;/m0../s1.
What are the key properties of (4aS,8aS)-4-(2-methoxyethyl)-6-[(2-methylphenyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?
(4aS,8aS)-4-(2-methoxyethyl)-6-[(2-methylphenyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 532.48 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-4-(2-methoxyethyl)-6-[(2-methylphenyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155847063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).