[(3aS,9aR)-5,8-difluoro-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrol-2-yl]-(4-methyl-1,3-oxazol-5-yl)methanone

C15H12F2N2O4 — CID 128892695

IUPAC[(3aS,9aR)-5,8-difluoro-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrol-2-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
SMILESCc1ncoc1C(=O)N1C[C@@H]2Oc3c(F)ccc(F)c3O[C@@H]2C1
InChIInChI=1S/C15H12F2N2O4/c1-7-12(21-6-18-7)15(20)19-4-10-11(5-19)23-14-9(17)3-2-8(16)13(14)22-10/h2-3,6,10-11H,4-5H2,1H3/t10-,11+
InChIKeyBDOOEYIERZAOPT-PHIMTYICSA-N
MW322.27 g/mol
LogP1.93
Rot. Bonds1

About [(3aS,9aR)-5,8-difluoro-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrol-2-yl]-(4-methyl-1,3-oxazol-5-yl)methanone

[(3aS,9aR)-5,8-difluoro-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrol-2-yl]-(4-methyl-1,3-oxazol-5-yl)methanone (PubChem CID 128892695) has the molecular formula C15H12F2N2O4 and a molecular weight of 322.27 g/mol. Its IUPAC name is [(3aS,9aR)-5,8-difluoro-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrol-2-yl]-(4-methyl-1,3-oxazol-5-yl)methanone.

Molecular Properties

Compound Name[(3aS,9aR)-5,8-difluoro-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrol-2-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
PubChem CID128892695
Molecular FormulaC15H12F2N2O4
Molecular Weight322.27 g/mol
Exact Mass322.08
IUPAC Name[(3aS,9aR)-5,8-difluoro-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrol-2-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
SMILESCc1ncoc1C(=O)N1C[C@@H]2Oc3c(F)ccc(F)c3O[C@@H]2C1
InChIInChI=1S/C15H12F2N2O4/c1-7-12(21-6-18-7)15(20)19-4-10-11(5-19)23-14-9(17)3-2-8(16)13(14)22-10/h2-3,6,10-11H,4-5H2,1H3/t10-,11+
InChIKeyBDOOEYIERZAOPT-PHIMTYICSA-N
XLogP1.93
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.27
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3aS,9aR)-5,8-difluoro-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrol-2-yl]-(4-methyl-1,3-oxazol-5-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-chloro-4-methylpyrrolidin-1-yl)-(4-methyl-1,3-oxazol-5-yl)methanone
CID 131007255
[(1S,5S)-3,6-diazabicyclo[3.2.1]octan-3-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
CID 59361676
[(3R)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
CID 25455738
[(3R)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
CID 26394219
N-[(3R,4R)-4-hydroxy-1-(4-methyl-1,3-oxazole-5-carbonyl)pyrrolidin-3-yl]methanesulfonamide
CID 110133085
[3-(1-hydroxyethyl)pyrrolidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
CID 112627373
[4-[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]piperidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
CID 25305875
[3-(methylaminomethyl)pyrrolidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
CID 81478651
[(3S)-3-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
CID 124998433
[4-(1-aminoethyl)piperidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone;dihydrochloride
CID 119518888
[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
CID 56874829
[(7R)-7-methoxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
CID 124810978

Frequently Asked Questions

What is the IUPAC name of [(3aS,9aR)-5,8-difluoro-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrol-2-yl]-(4-methyl-1,3-oxazol-5-yl)methanone?
The IUPAC name of [(3aS,9aR)-5,8-difluoro-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrol-2-yl]-(4-methyl-1,3-oxazol-5-yl)methanone (CID 128892695) is [(3aS,9aR)-5,8-difluoro-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrol-2-yl]-(4-methyl-1,3-oxazol-5-yl)methanone.
What is the SMILES notation for [(3aS,9aR)-5,8-difluoro-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrol-2-yl]-(4-methyl-1,3-oxazol-5-yl)methanone?
The canonical SMILES for [(3aS,9aR)-5,8-difluoro-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrol-2-yl]-(4-methyl-1,3-oxazol-5-yl)methanone is Cc1ncoc1C(=O)N1C[C@@H]2Oc3c(F)ccc(F)c3O[C@@H]2C1.
What is the InChIKey of [(3aS,9aR)-5,8-difluoro-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrol-2-yl]-(4-methyl-1,3-oxazol-5-yl)methanone?
The InChIKey is BDOOEYIERZAOPT-PHIMTYICSA-N. The full InChI is InChI=1S/C15H12F2N2O4/c1-7-12(21-6-18-7)15(20)19-4-10-11(5-19)23-14-9(17)3-2-8(16)13(14)22-10/h2-3,6,10-11H,4-5H2,1H3/t10-,11+.
What are the key properties of [(3aS,9aR)-5,8-difluoro-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrol-2-yl]-(4-methyl-1,3-oxazol-5-yl)methanone?
[(3aS,9aR)-5,8-difluoro-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrol-2-yl]-(4-methyl-1,3-oxazol-5-yl)methanone has a molecular weight of 322.27 g/mol, XLogP of 1.93, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,9aR)-5,8-difluoro-1,3,3a,9a-tetrahydro-[1,4]benzodioxino[2,3-c]pyrrol-2-yl]-(4-methyl-1,3-oxazol-5-yl)methanone is sourced from PubChem (CID 128892695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).