(3R,8aS)-3-[5-(7-fluoro-4-methyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine

C18H18FN3O3 — CID 136588302

IUPAC(3R,8aS)-3-[5-(7-fluoro-4-methyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine
SMILESCc1ccc(F)c2oc(-c3nc([C@H]4CN5CCC[C@H]5CO4)no3)cc12
InChIInChI=1S/C18H18FN3O3/c1-10-4-5-13(19)16-12(10)7-14(24-16)18-20-17(21-25-18)15-8-22-6-2-3-11(22)9-23-15/h4-5,7,11,15H,2-3,6,8-9H2,1H3/t11-,15+/m0/s1
InChIKeyMDBVVCQWGZWDPG-XHDPSFHLSA-N
MW343.36 g/mol
LogP3.47
Rot. Bonds2

About (3R,8aS)-3-[5-(7-fluoro-4-methyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine

(3R,8aS)-3-[5-(7-fluoro-4-methyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine (PubChem CID 136588302) has the molecular formula C18H18FN3O3 and a molecular weight of 343.36 g/mol. Its IUPAC name is (3R,8aS)-3-[5-(7-fluoro-4-methyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine.

Molecular Properties

Compound Name(3R,8aS)-3-[5-(7-fluoro-4-methyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine
PubChem CID136588302
Molecular FormulaC18H18FN3O3
Molecular Weight343.36 g/mol
Exact Mass343.13
IUPAC Name(3R,8aS)-3-[5-(7-fluoro-4-methyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine
SMILESCc1ccc(F)c2oc(-c3nc([C@H]4CN5CCC[C@H]5CO4)no3)cc12
InChIInChI=1S/C18H18FN3O3/c1-10-4-5-13(19)16-12(10)7-14(24-16)18-20-17(21-25-18)15-8-22-6-2-3-11(22)9-23-15/h4-5,7,11,15H,2-3,6,8-9H2,1H3/t11-,15+/m0/s1
InChIKeyMDBVVCQWGZWDPG-XHDPSFHLSA-N
XLogP3.47
TPSA64.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3R,8aS)-3-[5-(7-fluoro-4-methyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine with MolForge

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Related Compounds

4-[5-(4,7-Dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-2-methylbenzoic acid
CID 121414303
4-[5-(4,7-Dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid
CID 121414313
4-[5-[7-Fluoro-4-(trifluoromethyl)-1-benzofuran-2-yl]-1,2,4-oxadiazol-3-yl]benzoic acid
CID 121414318
4-[5-(4,7-Dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-3-methylbenzoic acid
CID 132129743
4-[5-(4,7-Dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-3-fluorobenzoic acid
CID 155546317
N-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-yl-1-benzofuran-2-carboxamide
CID 162661369
3-[3,5-Bis(trifluoromethyl)phenyl]-5-(3-methyl-1-benzofuran-2-yl)-1,2,4-oxadiazole
CID 2727759
5-[(4-Fluorophenoxy)methyl]-3-(5-methoxy-3-methyl-1-benzofuran-2-YL)-1,2,4-oxadiazole
CID 53011722
5-(4-Fluorophenyl)-3-(5-methoxy-3-methyl-1-benzofuran-2-yl)-1,2,4-oxadiazole
CID 53126284
Sodium 4-[5-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]benzoate
CID 155567657
3-Isopropyl-5-{1-[(3,6,7-trimethyl-1-benzofuran-2-yl)carbonyl]-2-pyrrolidinyl}-1,2,4-oxadiazole
CID 70710222
5-[5-(3-Methoxyphenyl)-2-furyl]-3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazole
CID 72918060

Frequently Asked Questions

What is the IUPAC name of (3R,8aS)-3-[5-(7-fluoro-4-methyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine?
The IUPAC name of (3R,8aS)-3-[5-(7-fluoro-4-methyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine (CID 136588302) is (3R,8aS)-3-[5-(7-fluoro-4-methyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine.
What is the SMILES notation for (3R,8aS)-3-[5-(7-fluoro-4-methyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine?
The canonical SMILES for (3R,8aS)-3-[5-(7-fluoro-4-methyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine is Cc1ccc(F)c2oc(-c3nc([C@H]4CN5CCC[C@H]5CO4)no3)cc12.
What is the InChIKey of (3R,8aS)-3-[5-(7-fluoro-4-methyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine?
The InChIKey is MDBVVCQWGZWDPG-XHDPSFHLSA-N. The full InChI is InChI=1S/C18H18FN3O3/c1-10-4-5-13(19)16-12(10)7-14(24-16)18-20-17(21-25-18)15-8-22-6-2-3-11(22)9-23-15/h4-5,7,11,15H,2-3,6,8-9H2,1H3/t11-,15+/m0/s1.
What are the key properties of (3R,8aS)-3-[5-(7-fluoro-4-methyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine?
(3R,8aS)-3-[5-(7-fluoro-4-methyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine has a molecular weight of 343.36 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8aS)-3-[5-(7-fluoro-4-methyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine is sourced from PubChem (CID 136588302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).