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

C16H22FNO2 — CID 97380492

IUPAC(4aS,7R,7aR)-7-ethoxy-4-[(4-fluorophenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESCCO[C@@H]1CC[C@H]2[C@H]1OCCN2Cc1ccc(F)cc1
InChIInChI=1S/C16H22FNO2/c1-2-19-15-8-7-14-16(15)20-10-9-18(14)11-12-3-5-13(17)6-4-12/h3-6,14-16H,2,7-11H2,1H3/t14-,15+,16+/m0/s1
InChIKeyJXYHEUMFUROWNT-ARFHVFGLSA-N
MW279.35 g/mol
LogP2.59
Rot. Bonds4

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

(4aS,7R,7aR)-7-ethoxy-4-[(4-fluorophenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (PubChem CID 97380492) has the molecular formula C16H22FNO2 and a molecular weight of 279.35 g/mol. Its IUPAC name is (4aS,7R,7aR)-7-ethoxy-4-[(4-fluorophenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.

Molecular Properties

Compound Name(4aS,7R,7aR)-7-ethoxy-4-[(4-fluorophenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
PubChem CID97380492
Molecular FormulaC16H22FNO2
Molecular Weight279.35 g/mol
Exact Mass279.16
IUPAC Name(4aS,7R,7aR)-7-ethoxy-4-[(4-fluorophenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESCCO[C@@H]1CC[C@H]2[C@H]1OCCN2Cc1ccc(F)cc1
InChIInChI=1S/C16H22FNO2/c1-2-19-15-8-7-14-16(15)20-10-9-18(14)11-12-3-5-13(17)6-4-12/h3-6,14-16H,2,7-11H2,1H3/t14-,15+,16+/m0/s1
InChIKeyJXYHEUMFUROWNT-ARFHVFGLSA-N
XLogP2.59
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.35
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aS,7R,7aR)-7-ethoxy-4-[(4-fluorophenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The IUPAC name of (4aS,7R,7aR)-7-ethoxy-4-[(4-fluorophenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (CID 97380492) is (4aS,7R,7aR)-7-ethoxy-4-[(4-fluorophenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.
What is the SMILES notation for (4aS,7R,7aR)-7-ethoxy-4-[(4-fluorophenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The canonical SMILES for (4aS,7R,7aR)-7-ethoxy-4-[(4-fluorophenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is CCO[C@@H]1CC[C@H]2[C@H]1OCCN2Cc1ccc(F)cc1.
What is the InChIKey of (4aS,7R,7aR)-7-ethoxy-4-[(4-fluorophenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The InChIKey is JXYHEUMFUROWNT-ARFHVFGLSA-N. The full InChI is InChI=1S/C16H22FNO2/c1-2-19-15-8-7-14-16(15)20-10-9-18(14)11-12-3-5-13(17)6-4-12/h3-6,14-16H,2,7-11H2,1H3/t14-,15+,16+/m0/s1.
What are the key properties of (4aS,7R,7aR)-7-ethoxy-4-[(4-fluorophenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
(4aS,7R,7aR)-7-ethoxy-4-[(4-fluorophenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine has a molecular weight of 279.35 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7R,7aR)-7-ethoxy-4-[(4-fluorophenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is sourced from PubChem (CID 97380492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).