1-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-2-(2-chloro-4-fluorophenoxy)ethanone;hydrochloride

C14H17Cl2FN2O3 — CID 120810504

IUPAC1-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-2-(2-chloro-4-fluorophenoxy)ethanone;hydrochloride
SMILESCl.O=C(COc1ccc(F)cc1Cl)N1CCO[C@H]2CNC[C@H]21
InChIInChI=1S/C14H16ClFN2O3.ClH/c15-10-5-9(16)1-2-12(10)21-8-14(19)18-3-4-20-13-7-17-6-11(13)18;/h1-2,5,11,13,17H,3-4,6-8H2;1H/t11-,13+;/m1./s1
InChIKeySRKJCELMMVYIDM-YLAFAASESA-N
MW351.21 g/mol
LogP1.48
Rot. Bonds3

About 1-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-2-(2-chloro-4-fluorophenoxy)ethanone;hydrochloride

1-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-2-(2-chloro-4-fluorophenoxy)ethanone;hydrochloride (PubChem CID 120810504) has the molecular formula C14H17Cl2FN2O3 and a molecular weight of 351.21 g/mol. Its IUPAC name is 1-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-2-(2-chloro-4-fluorophenoxy)ethanone;hydrochloride.

Molecular Properties

Compound Name1-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-2-(2-chloro-4-fluorophenoxy)ethanone;hydrochloride
PubChem CID120810504
Molecular FormulaC14H17Cl2FN2O3
Molecular Weight351.21 g/mol
Exact Mass350.06
IUPAC Name1-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-2-(2-chloro-4-fluorophenoxy)ethanone;hydrochloride
SMILESCl.O=C(COc1ccc(F)cc1Cl)N1CCO[C@H]2CNC[C@H]21
InChIInChI=1S/C14H16ClFN2O3.ClH/c15-10-5-9(16)1-2-12(10)21-8-14(19)18-3-4-20-13-7-17-6-11(13)18;/h1-2,5,11,13,17H,3-4,6-8H2;1H/t11-,13+;/m1./s1
InChIKeySRKJCELMMVYIDM-YLAFAASESA-N
XLogP1.48
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.21
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-2-(2-chloro-4-fluorophenoxy)ethanone;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-2-(2-chloro-4-fluorophenoxy)ethanone;hydrochloride?
The IUPAC name of 1-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-2-(2-chloro-4-fluorophenoxy)ethanone;hydrochloride (CID 120810504) is 1-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-2-(2-chloro-4-fluorophenoxy)ethanone;hydrochloride.
What is the SMILES notation for 1-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-2-(2-chloro-4-fluorophenoxy)ethanone;hydrochloride?
The canonical SMILES for 1-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-2-(2-chloro-4-fluorophenoxy)ethanone;hydrochloride is Cl.O=C(COc1ccc(F)cc1Cl)N1CCO[C@H]2CNC[C@H]21.
What is the InChIKey of 1-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-2-(2-chloro-4-fluorophenoxy)ethanone;hydrochloride?
The InChIKey is SRKJCELMMVYIDM-YLAFAASESA-N. The full InChI is InChI=1S/C14H16ClFN2O3.ClH/c15-10-5-9(16)1-2-12(10)21-8-14(19)18-3-4-20-13-7-17-6-11(13)18;/h1-2,5,11,13,17H,3-4,6-8H2;1H/t11-,13+;/m1./s1.
What are the key properties of 1-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-2-(2-chloro-4-fluorophenoxy)ethanone;hydrochloride?
1-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-2-(2-chloro-4-fluorophenoxy)ethanone;hydrochloride has a molecular weight of 351.21 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-2-(2-chloro-4-fluorophenoxy)ethanone;hydrochloride is sourced from PubChem (CID 120810504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).