(7Z,10aR)-10,10-difluoro-5,6,9,10a-tetrahydro-1H-[1,3]oxazolo[3,4-a]azocin-3-one

C9H11F2NO2 — CID 11367689

IUPAC(7Z,10aR)-10,10-difluoro-5,6,9,10a-tetrahydro-1H-[1,3]oxazolo[3,4-a]azocin-3-one
SMILESO=C1OC[C@H]2N1CC/C=C\CC2(F)F
InChIInChI=1S/C9H11F2NO2/c10-9(11)4-2-1-3-5-12-7(9)6-14-8(12)13/h1-2,7H,3-6H2/b2-1-/t7-/m1/s1
InChIKeyKQIPOWIGCGRUAA-TWJVDONLSA-N
MW203.19 g/mol
LogP1.79
Rot. Bonds

About (7Z,10aR)-10,10-difluoro-5,6,9,10a-tetrahydro-1H-[1,3]oxazolo[3,4-a]azocin-3-one

(7Z,10aR)-10,10-difluoro-5,6,9,10a-tetrahydro-1H-[1,3]oxazolo[3,4-a]azocin-3-one (PubChem CID 11367689) has the molecular formula C9H11F2NO2 and a molecular weight of 203.19 g/mol. Its IUPAC name is (7Z,10aR)-10,10-difluoro-5,6,9,10a-tetrahydro-1H-[1,3]oxazolo[3,4-a]azocin-3-one.

Molecular Properties

Compound Name(7Z,10aR)-10,10-difluoro-5,6,9,10a-tetrahydro-1H-[1,3]oxazolo[3,4-a]azocin-3-one
PubChem CID11367689
Molecular FormulaC9H11F2NO2
Molecular Weight203.19 g/mol
Exact Mass203.08
IUPAC Name(7Z,10aR)-10,10-difluoro-5,6,9,10a-tetrahydro-1H-[1,3]oxazolo[3,4-a]azocin-3-one
SMILESO=C1OC[C@H]2N1CC/C=C\CC2(F)F
InChIInChI=1S/C9H11F2NO2/c10-9(11)4-2-1-3-5-12-7(9)6-14-8(12)13/h1-2,7H,3-6H2/b2-1-/t7-/m1/s1
InChIKeyKQIPOWIGCGRUAA-TWJVDONLSA-N
XLogP1.79
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.19
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (7Z,10aR)-10,10-difluoro-5,6,9,10a-tetrahydro-1H-[1,3]oxazolo[3,4-a]azocin-3-one with MolForge

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Related Compounds

(9aR)-9,9-difluoro-1,5,8,9a-tetrahydro-[1,3]oxazolo[3,4-a]azepin-3-one
CID 11367479
(4R)-3-but-3-enyl-4-(1,1-difluorobut-3-enyl)-1,3-oxazolidin-2-one
CID 11195600
(4R)-4-(1,1-difluorobut-3-enyl)-3-prop-2-enyl-1,3-oxazolidin-2-one
CID 11310481
4-(1,3-Difluoroprop-2-enyl)-3-pentyl-1,3-oxazolidin-2-one
CID 175066952
ethyl (2S)-2-[(E)-3,3,3-trifluoroprop-1-enyl]pyrrolidine-1-carboxylate
CID 101350599
(9Z,10aS)-1,5,6,7,8,10a-hexahydro-[1,3]oxazolo[3,4-a]azocin-3-one
CID 10986638
(1R,8Z,10aR)-1-methyl-1,5,6,7,10,10a-hexahydro-[1,3]oxazolo[3,4-a]azocin-3-one
CID 71465825
1-Methyl-1,5,6,7,10,10a-hexahydro-[1,3]oxazolo[3,4-a]azocin-3-one
CID 78076795
(1S,8Z,10aS)-1-ethyl-1,5,6,7,10,10a-hexahydro-[1,3]oxazolo[3,4-a]azocin-3-one
CID 101051128

Frequently Asked Questions

What is the IUPAC name of (7Z,10aR)-10,10-difluoro-5,6,9,10a-tetrahydro-1H-[1,3]oxazolo[3,4-a]azocin-3-one?
The IUPAC name of (7Z,10aR)-10,10-difluoro-5,6,9,10a-tetrahydro-1H-[1,3]oxazolo[3,4-a]azocin-3-one (CID 11367689) is (7Z,10aR)-10,10-difluoro-5,6,9,10a-tetrahydro-1H-[1,3]oxazolo[3,4-a]azocin-3-one.
What is the SMILES notation for (7Z,10aR)-10,10-difluoro-5,6,9,10a-tetrahydro-1H-[1,3]oxazolo[3,4-a]azocin-3-one?
The canonical SMILES for (7Z,10aR)-10,10-difluoro-5,6,9,10a-tetrahydro-1H-[1,3]oxazolo[3,4-a]azocin-3-one is O=C1OC[C@H]2N1CC/C=C\CC2(F)F.
What is the InChIKey of (7Z,10aR)-10,10-difluoro-5,6,9,10a-tetrahydro-1H-[1,3]oxazolo[3,4-a]azocin-3-one?
The InChIKey is KQIPOWIGCGRUAA-TWJVDONLSA-N. The full InChI is InChI=1S/C9H11F2NO2/c10-9(11)4-2-1-3-5-12-7(9)6-14-8(12)13/h1-2,7H,3-6H2/b2-1-/t7-/m1/s1.
What are the key properties of (7Z,10aR)-10,10-difluoro-5,6,9,10a-tetrahydro-1H-[1,3]oxazolo[3,4-a]azocin-3-one?
(7Z,10aR)-10,10-difluoro-5,6,9,10a-tetrahydro-1H-[1,3]oxazolo[3,4-a]azocin-3-one has a molecular weight of 203.19 g/mol, XLogP of 1.79, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z,10aR)-10,10-difluoro-5,6,9,10a-tetrahydro-1H-[1,3]oxazolo[3,4-a]azocin-3-one is sourced from PubChem (CID 11367689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).