(9aR)-9,9-difluoro-1,7,8,9a-tetrahydro-[1,3]oxazolo[3,4-a]azepin-3-one

C8H9F2NO2 — CID 11513896

IUPAC(9aR)-9,9-difluoro-1,7,8,9a-tetrahydro-[1,3]oxazolo[3,4-a]azepin-3-one
SMILESO=C1OC[C@H]2N1C=CCCC2(F)F
InChIInChI=1S/C8H9F2NO2/c9-8(10)3-1-2-4-11-6(8)5-13-7(11)12/h2,4,6H,1,3,5H2/t6-/m1/s1
InChIKeySXECXIPHNNKMPX-ZCFIWIBFSA-N
MW189.16 g/mol
LogP1.75
Rot. Bonds

About (9aR)-9,9-difluoro-1,7,8,9a-tetrahydro-[1,3]oxazolo[3,4-a]azepin-3-one

(9aR)-9,9-difluoro-1,7,8,9a-tetrahydro-[1,3]oxazolo[3,4-a]azepin-3-one (PubChem CID 11513896) has the molecular formula C8H9F2NO2 and a molecular weight of 189.16 g/mol. Its IUPAC name is (9aR)-9,9-difluoro-1,7,8,9a-tetrahydro-[1,3]oxazolo[3,4-a]azepin-3-one.

Molecular Properties

Compound Name(9aR)-9,9-difluoro-1,7,8,9a-tetrahydro-[1,3]oxazolo[3,4-a]azepin-3-one
PubChem CID11513896
Molecular FormulaC8H9F2NO2
Molecular Weight189.16 g/mol
Exact Mass189.06
IUPAC Name(9aR)-9,9-difluoro-1,7,8,9a-tetrahydro-[1,3]oxazolo[3,4-a]azepin-3-one
SMILESO=C1OC[C@H]2N1C=CCCC2(F)F
InChIInChI=1S/C8H9F2NO2/c9-8(10)3-1-2-4-11-6(8)5-13-7(11)12/h2,4,6H,1,3,5H2/t6-/m1/s1
InChIKeySXECXIPHNNKMPX-ZCFIWIBFSA-N
XLogP1.75
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.16
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (9aR)-9,9-difluoro-1,7,8,9a-tetrahydro-[1,3]oxazolo[3,4-a]azepin-3-one with MolForge

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Related Compounds

(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

Frequently Asked Questions

What is the IUPAC name of (9aR)-9,9-difluoro-1,7,8,9a-tetrahydro-[1,3]oxazolo[3,4-a]azepin-3-one?
The IUPAC name of (9aR)-9,9-difluoro-1,7,8,9a-tetrahydro-[1,3]oxazolo[3,4-a]azepin-3-one (CID 11513896) is (9aR)-9,9-difluoro-1,7,8,9a-tetrahydro-[1,3]oxazolo[3,4-a]azepin-3-one.
What is the SMILES notation for (9aR)-9,9-difluoro-1,7,8,9a-tetrahydro-[1,3]oxazolo[3,4-a]azepin-3-one?
The canonical SMILES for (9aR)-9,9-difluoro-1,7,8,9a-tetrahydro-[1,3]oxazolo[3,4-a]azepin-3-one is O=C1OC[C@H]2N1C=CCCC2(F)F.
What is the InChIKey of (9aR)-9,9-difluoro-1,7,8,9a-tetrahydro-[1,3]oxazolo[3,4-a]azepin-3-one?
The InChIKey is SXECXIPHNNKMPX-ZCFIWIBFSA-N. The full InChI is InChI=1S/C8H9F2NO2/c9-8(10)3-1-2-4-11-6(8)5-13-7(11)12/h2,4,6H,1,3,5H2/t6-/m1/s1.
What are the key properties of (9aR)-9,9-difluoro-1,7,8,9a-tetrahydro-[1,3]oxazolo[3,4-a]azepin-3-one?
(9aR)-9,9-difluoro-1,7,8,9a-tetrahydro-[1,3]oxazolo[3,4-a]azepin-3-one has a molecular weight of 189.16 g/mol, XLogP of 1.75, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9aR)-9,9-difluoro-1,7,8,9a-tetrahydro-[1,3]oxazolo[3,4-a]azepin-3-one is sourced from PubChem (CID 11513896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).