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

C15H19F2NO2 — CID 97365750

IUPAC(4aS,7S,7aR)-4-[(3,4-difluorophenyl)methyl]-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESCO[C@H]1CC[C@H]2[C@H]1OCCN2Cc1ccc(F)c(F)c1
InChIInChI=1S/C15H19F2NO2/c1-19-14-5-4-13-15(14)20-7-6-18(13)9-10-2-3-11(16)12(17)8-10/h2-3,8,13-15H,4-7,9H2,1H3/t13-,14-,15+/m0/s1
InChIKeyPOQSNJIZVSBNQD-SOUVJXGZSA-N
MW283.32 g/mol
LogP2.34
Rot. Bonds3

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

(4aS,7S,7aR)-4-[(3,4-difluorophenyl)methyl]-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (PubChem CID 97365750) has the molecular formula C15H19F2NO2 and a molecular weight of 283.32 g/mol. Its IUPAC name is (4aS,7S,7aR)-4-[(3,4-difluorophenyl)methyl]-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.

Molecular Properties

Compound Name(4aS,7S,7aR)-4-[(3,4-difluorophenyl)methyl]-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
PubChem CID97365750
Molecular FormulaC15H19F2NO2
Molecular Weight283.32 g/mol
Exact Mass283.14
IUPAC Name(4aS,7S,7aR)-4-[(3,4-difluorophenyl)methyl]-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESCO[C@H]1CC[C@H]2[C@H]1OCCN2Cc1ccc(F)c(F)c1
InChIInChI=1S/C15H19F2NO2/c1-19-14-5-4-13-15(14)20-7-6-18(13)9-10-2-3-11(16)12(17)8-10/h2-3,8,13-15H,4-7,9H2,1H3/t13-,14-,15+/m0/s1
InChIKeyPOQSNJIZVSBNQD-SOUVJXGZSA-N
XLogP2.34
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4aS,7S,7aR)-4-[(3,4-difluorophenyl)methyl]-7-methoxy-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-[(3,4-difluorophenyl)methyl]-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The IUPAC name of (4aS,7S,7aR)-4-[(3,4-difluorophenyl)methyl]-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (CID 97365750) is (4aS,7S,7aR)-4-[(3,4-difluorophenyl)methyl]-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.
What is the SMILES notation for (4aS,7S,7aR)-4-[(3,4-difluorophenyl)methyl]-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The canonical SMILES for (4aS,7S,7aR)-4-[(3,4-difluorophenyl)methyl]-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is CO[C@H]1CC[C@H]2[C@H]1OCCN2Cc1ccc(F)c(F)c1.
What is the InChIKey of (4aS,7S,7aR)-4-[(3,4-difluorophenyl)methyl]-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The InChIKey is POQSNJIZVSBNQD-SOUVJXGZSA-N. The full InChI is InChI=1S/C15H19F2NO2/c1-19-14-5-4-13-15(14)20-7-6-18(13)9-10-2-3-11(16)12(17)8-10/h2-3,8,13-15H,4-7,9H2,1H3/t13-,14-,15+/m0/s1.
What are the key properties of (4aS,7S,7aR)-4-[(3,4-difluorophenyl)methyl]-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
(4aS,7S,7aR)-4-[(3,4-difluorophenyl)methyl]-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine has a molecular weight of 283.32 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7S,7aR)-4-[(3,4-difluorophenyl)methyl]-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is sourced from PubChem (CID 97365750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).