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

C20H23FN2O2 — CID 97366047

IUPAC(4aS,7S,7aR)-4-[(3-fluorophenyl)methyl]-7-(pyridin-2-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESFc1cccc(CN2CCO[C@H]3[C@@H](OCc4ccccn4)CC[C@@H]32)c1
InChIInChI=1S/C20H23FN2O2/c21-16-5-3-4-15(12-16)13-23-10-11-24-20-18(23)7-8-19(20)25-14-17-6-1-2-9-22-17/h1-6,9,12,18-20H,7-8,10-11,13-14H2/t18-,19-,20+/m0/s1
InChIKeyOPMXFAQUDDRFHS-SLFFLAALSA-N
MW342.41 g/mol
LogP3.17
Rot. Bonds5

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

(4aS,7S,7aR)-4-[(3-fluorophenyl)methyl]-7-(pyridin-2-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (PubChem CID 97366047) has the molecular formula C20H23FN2O2 and a molecular weight of 342.41 g/mol. Its IUPAC name is (4aS,7S,7aR)-4-[(3-fluorophenyl)methyl]-7-(pyridin-2-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.

Molecular Properties

Compound Name(4aS,7S,7aR)-4-[(3-fluorophenyl)methyl]-7-(pyridin-2-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
PubChem CID97366047
Molecular FormulaC20H23FN2O2
Molecular Weight342.41 g/mol
Exact Mass342.17
IUPAC Name(4aS,7S,7aR)-4-[(3-fluorophenyl)methyl]-7-(pyridin-2-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESFc1cccc(CN2CCO[C@H]3[C@@H](OCc4ccccn4)CC[C@@H]32)c1
InChIInChI=1S/C20H23FN2O2/c21-16-5-3-4-15(12-16)13-23-10-11-24-20-18(23)7-8-19(20)25-14-17-6-1-2-9-22-17/h1-6,9,12,18-20H,7-8,10-11,13-14H2/t18-,19-,20+/m0/s1
InChIKeyOPMXFAQUDDRFHS-SLFFLAALSA-N
XLogP3.17
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aS,7S,7aR)-4-[(3-fluorophenyl)methyl]-7-(pyridin-2-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,7S,7aR)-4-[(3-fluorophenyl)methyl]-7-(pyridin-2-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The IUPAC name of (4aS,7S,7aR)-4-[(3-fluorophenyl)methyl]-7-(pyridin-2-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (CID 97366047) is (4aS,7S,7aR)-4-[(3-fluorophenyl)methyl]-7-(pyridin-2-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.
What is the SMILES notation for (4aS,7S,7aR)-4-[(3-fluorophenyl)methyl]-7-(pyridin-2-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The canonical SMILES for (4aS,7S,7aR)-4-[(3-fluorophenyl)methyl]-7-(pyridin-2-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is Fc1cccc(CN2CCO[C@H]3[C@@H](OCc4ccccn4)CC[C@@H]32)c1.
What is the InChIKey of (4aS,7S,7aR)-4-[(3-fluorophenyl)methyl]-7-(pyridin-2-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The InChIKey is OPMXFAQUDDRFHS-SLFFLAALSA-N. The full InChI is InChI=1S/C20H23FN2O2/c21-16-5-3-4-15(12-16)13-23-10-11-24-20-18(23)7-8-19(20)25-14-17-6-1-2-9-22-17/h1-6,9,12,18-20H,7-8,10-11,13-14H2/t18-,19-,20+/m0/s1.
What are the key properties of (4aS,7S,7aR)-4-[(3-fluorophenyl)methyl]-7-(pyridin-2-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
(4aS,7S,7aR)-4-[(3-fluorophenyl)methyl]-7-(pyridin-2-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine has a molecular weight of 342.41 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7S,7aR)-4-[(3-fluorophenyl)methyl]-7-(pyridin-2-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is sourced from PubChem (CID 97366047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).