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

C20H28FNO2 — CID 97380605

IUPAC(4aS,7R,7aR)-7-(cyclopentylmethoxy)-4-[(4-fluorophenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESFc1ccc(CN2CCO[C@H]3[C@H](OCC4CCCC4)CC[C@@H]32)cc1
InChIInChI=1S/C20H28FNO2/c21-17-7-5-15(6-8-17)13-22-11-12-23-20-18(22)9-10-19(20)24-14-16-3-1-2-4-16/h5-8,16,18-20H,1-4,9-14H2/t18-,19+,20+/m0/s1
InChIKeyQPMTZIOQDGQWPT-XUVXKRRUSA-N
MW333.45 g/mol
LogP3.76
Rot. Bonds5

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

(4aS,7R,7aR)-7-(cyclopentylmethoxy)-4-[(4-fluorophenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (PubChem CID 97380605) has the molecular formula C20H28FNO2 and a molecular weight of 333.45 g/mol. Its IUPAC name is (4aS,7R,7aR)-7-(cyclopentylmethoxy)-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-(cyclopentylmethoxy)-4-[(4-fluorophenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
PubChem CID97380605
Molecular FormulaC20H28FNO2
Molecular Weight333.45 g/mol
Exact Mass333.21
IUPAC Name(4aS,7R,7aR)-7-(cyclopentylmethoxy)-4-[(4-fluorophenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESFc1ccc(CN2CCO[C@H]3[C@H](OCC4CCCC4)CC[C@@H]32)cc1
InChIInChI=1S/C20H28FNO2/c21-17-7-5-15(6-8-17)13-22-11-12-23-20-18(22)9-10-19(20)24-14-16-3-1-2-4-16/h5-8,16,18-20H,1-4,9-14H2/t18-,19+,20+/m0/s1
InChIKeyQPMTZIOQDGQWPT-XUVXKRRUSA-N
XLogP3.76
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4aS,7R,7aR)-7-(cyclopentylmethoxy)-4-[(4-fluorophenyl)methyl]-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)-7-(cyclopentylmethoxy)-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-(cyclopentylmethoxy)-4-[(4-fluorophenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (CID 97380605) is (4aS,7R,7aR)-7-(cyclopentylmethoxy)-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-(cyclopentylmethoxy)-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-(cyclopentylmethoxy)-4-[(4-fluorophenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is Fc1ccc(CN2CCO[C@H]3[C@H](OCC4CCCC4)CC[C@@H]32)cc1.
What is the InChIKey of (4aS,7R,7aR)-7-(cyclopentylmethoxy)-4-[(4-fluorophenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The InChIKey is QPMTZIOQDGQWPT-XUVXKRRUSA-N. The full InChI is InChI=1S/C20H28FNO2/c21-17-7-5-15(6-8-17)13-22-11-12-23-20-18(22)9-10-19(20)24-14-16-3-1-2-4-16/h5-8,16,18-20H,1-4,9-14H2/t18-,19+,20+/m0/s1.
What are the key properties of (4aS,7R,7aR)-7-(cyclopentylmethoxy)-4-[(4-fluorophenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
(4aS,7R,7aR)-7-(cyclopentylmethoxy)-4-[(4-fluorophenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine has a molecular weight of 333.45 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7R,7aR)-7-(cyclopentylmethoxy)-4-[(4-fluorophenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is sourced from PubChem (CID 97380605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).