(4aS,7R,7aR)-4-[(4-fluorophenyl)methyl]-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid

C17H21F4NO4 — CID 127021399

IUPAC(4aS,7R,7aR)-4-[(4-fluorophenyl)methyl]-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
SMILESCO[C@@H]1CC[C@H]2[C@H]1OCCN2Cc1ccc(F)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H20FNO2.C2HF3O2/c1-18-14-7-6-13-15(14)19-9-8-17(13)10-11-2-4-12(16)5-3-11;3-2(4,5)1(6)7/h2-5,13-15H,6-10H2,1H3;(H,6,7)/t13-,14+,15+;/m0./s1
InChIKeyFLCSRMITOUCUHE-ONAKXNSWSA-N
MW379.35 g/mol
LogP2.84
Rot. Bonds3

About (4aS,7R,7aR)-4-[(4-fluorophenyl)methyl]-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid

(4aS,7R,7aR)-4-[(4-fluorophenyl)methyl]-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid (PubChem CID 127021399) has the molecular formula C17H21F4NO4 and a molecular weight of 379.35 g/mol. Its IUPAC name is (4aS,7R,7aR)-4-[(4-fluorophenyl)methyl]-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4aS,7R,7aR)-4-[(4-fluorophenyl)methyl]-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
PubChem CID127021399
Molecular FormulaC17H21F4NO4
Molecular Weight379.35 g/mol
Exact Mass379.14
IUPAC Name(4aS,7R,7aR)-4-[(4-fluorophenyl)methyl]-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
SMILESCO[C@@H]1CC[C@H]2[C@H]1OCCN2Cc1ccc(F)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H20FNO2.C2HF3O2/c1-18-14-7-6-13-15(14)19-9-8-17(13)10-11-2-4-12(16)5-3-11;3-2(4,5)1(6)7/h2-5,13-15H,6-10H2,1H3;(H,6,7)/t13-,14+,15+;/m0./s1
InChIKeyFLCSRMITOUCUHE-ONAKXNSWSA-N
XLogP2.84
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.35
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aS,7R,7aR)-4-[(4-fluorophenyl)methyl]-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,7R,7aR)-4-[(4-fluorophenyl)methyl]-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid?
The IUPAC name of (4aS,7R,7aR)-4-[(4-fluorophenyl)methyl]-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid (CID 127021399) is (4aS,7R,7aR)-4-[(4-fluorophenyl)methyl]-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4aS,7R,7aR)-4-[(4-fluorophenyl)methyl]-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4aS,7R,7aR)-4-[(4-fluorophenyl)methyl]-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid is CO[C@@H]1CC[C@H]2[C@H]1OCCN2Cc1ccc(F)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of (4aS,7R,7aR)-4-[(4-fluorophenyl)methyl]-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid?
The InChIKey is FLCSRMITOUCUHE-ONAKXNSWSA-N. The full InChI is InChI=1S/C15H20FNO2.C2HF3O2/c1-18-14-7-6-13-15(14)19-9-8-17(13)10-11-2-4-12(16)5-3-11;3-2(4,5)1(6)7/h2-5,13-15H,6-10H2,1H3;(H,6,7)/t13-,14+,15+;/m0./s1.
What are the key properties of (4aS,7R,7aR)-4-[(4-fluorophenyl)methyl]-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid?
(4aS,7R,7aR)-4-[(4-fluorophenyl)methyl]-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid has a molecular weight of 379.35 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7R,7aR)-4-[(4-fluorophenyl)methyl]-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127021399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).