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

C20H29FN2O2 — CID 97380625

IUPAC(4aS,7R,7aR)-4-[(4-fluorophenyl)methyl]-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESFc1ccc(CN2CCO[C@H]3[C@H](OCCN4CCCC4)CC[C@@H]32)cc1
InChIInChI=1S/C20H29FN2O2/c21-17-5-3-16(4-6-17)15-23-12-14-25-20-18(23)7-8-19(20)24-13-11-22-9-1-2-10-22/h3-6,18-20H,1-2,7-15H2/t18-,19+,20+/m0/s1
InChIKeyAEMRPYRVPWYWJS-XUVXKRRUSA-N
MW348.46 g/mol
LogP2.67
Rot. Bonds6

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

(4aS,7R,7aR)-4-[(4-fluorophenyl)methyl]-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (PubChem CID 97380625) has the molecular formula C20H29FN2O2 and a molecular weight of 348.46 g/mol. Its IUPAC name is (4aS,7R,7aR)-4-[(4-fluorophenyl)methyl]-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.

Molecular Properties

Compound Name(4aS,7R,7aR)-4-[(4-fluorophenyl)methyl]-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
PubChem CID97380625
Molecular FormulaC20H29FN2O2
Molecular Weight348.46 g/mol
Exact Mass348.22
IUPAC Name(4aS,7R,7aR)-4-[(4-fluorophenyl)methyl]-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESFc1ccc(CN2CCO[C@H]3[C@H](OCCN4CCCC4)CC[C@@H]32)cc1
InChIInChI=1S/C20H29FN2O2/c21-17-5-3-16(4-6-17)15-23-12-14-25-20-18(23)7-8-19(20)24-13-11-22-9-1-2-10-22/h3-6,18-20H,1-2,7-15H2/t18-,19+,20+/m0/s1
InChIKeyAEMRPYRVPWYWJS-XUVXKRRUSA-N
XLogP2.67
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.46
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aS,7R,7aR)-4-[(4-fluorophenyl)methyl]-7-(2-pyrrolidin-1-ylethoxy)-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,7R,7aR)-4-[(4-fluorophenyl)methyl]-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The IUPAC name of (4aS,7R,7aR)-4-[(4-fluorophenyl)methyl]-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (CID 97380625) is (4aS,7R,7aR)-4-[(4-fluorophenyl)methyl]-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.
What is the SMILES notation for (4aS,7R,7aR)-4-[(4-fluorophenyl)methyl]-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The canonical SMILES for (4aS,7R,7aR)-4-[(4-fluorophenyl)methyl]-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is Fc1ccc(CN2CCO[C@H]3[C@H](OCCN4CCCC4)CC[C@@H]32)cc1.
What is the InChIKey of (4aS,7R,7aR)-4-[(4-fluorophenyl)methyl]-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The InChIKey is AEMRPYRVPWYWJS-XUVXKRRUSA-N. The full InChI is InChI=1S/C20H29FN2O2/c21-17-5-3-16(4-6-17)15-23-12-14-25-20-18(23)7-8-19(20)24-13-11-22-9-1-2-10-22/h3-6,18-20H,1-2,7-15H2/t18-,19+,20+/m0/s1.
What are the key properties of (4aS,7R,7aR)-4-[(4-fluorophenyl)methyl]-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
(4aS,7R,7aR)-4-[(4-fluorophenyl)methyl]-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine has a molecular weight of 348.46 g/mol, XLogP of 2.67, 6 rotatable bonds, 0 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-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is sourced from PubChem (CID 97380625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).