5-[[(3aR,6S,6aR)-6-(oxazinane-2-carbonyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]methyl]-2-fluorobenzonitrile

C19H22FN3O3 — CID 98894449

IUPAC5-[[(3aR,6S,6aR)-6-(oxazinane-2-carbonyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]methyl]-2-fluorobenzonitrile
SMILESN#Cc1cc(CN2C[C@H](C(=O)N3CCCCO3)[C@H]3OCC[C@H]32)ccc1F
InChIInChI=1S/C19H22FN3O3/c20-16-4-3-13(9-14(16)10-21)11-22-12-15(18-17(22)5-8-25-18)19(24)23-6-1-2-7-26-23/h3-4,9,15,17-18H,1-2,5-8,11-12H2/t15-,17+,18+/m0/s1
InChIKeyDRBGSECNRFPADO-CGTJXYLNSA-N
MW359.40 g/mol
LogP1.84
Rot. Bonds3

About 5-[[(3aR,6S,6aR)-6-(oxazinane-2-carbonyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]methyl]-2-fluorobenzonitrile

5-[[(3aR,6S,6aR)-6-(oxazinane-2-carbonyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]methyl]-2-fluorobenzonitrile (PubChem CID 98894449) has the molecular formula C19H22FN3O3 and a molecular weight of 359.40 g/mol. Its IUPAC name is 5-[[(3aR,6S,6aR)-6-(oxazinane-2-carbonyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[[(3aR,6S,6aR)-6-(oxazinane-2-carbonyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]methyl]-2-fluorobenzonitrile
PubChem CID98894449
Molecular FormulaC19H22FN3O3
Molecular Weight359.40 g/mol
Exact Mass359.16
IUPAC Name5-[[(3aR,6S,6aR)-6-(oxazinane-2-carbonyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]methyl]-2-fluorobenzonitrile
SMILESN#Cc1cc(CN2C[C@H](C(=O)N3CCCCO3)[C@H]3OCC[C@H]32)ccc1F
InChIInChI=1S/C19H22FN3O3/c20-16-4-3-13(9-14(16)10-21)11-22-12-15(18-17(22)5-8-25-18)19(24)23-6-1-2-7-26-23/h3-4,9,15,17-18H,1-2,5-8,11-12H2/t15-,17+,18+/m0/s1
InChIKeyDRBGSECNRFPADO-CGTJXYLNSA-N
XLogP1.84
TPSA65.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-[[(3aR,6S,6aR)-6-(oxazinane-2-carbonyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]methyl]-2-fluorobenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[(3aR,6S,6aR)-6-(oxazinane-2-carbonyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]methyl]-2-fluorobenzonitrile?
The IUPAC name of 5-[[(3aR,6S,6aR)-6-(oxazinane-2-carbonyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]methyl]-2-fluorobenzonitrile (CID 98894449) is 5-[[(3aR,6S,6aR)-6-(oxazinane-2-carbonyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[[(3aR,6S,6aR)-6-(oxazinane-2-carbonyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]methyl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[[(3aR,6S,6aR)-6-(oxazinane-2-carbonyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]methyl]-2-fluorobenzonitrile is N#Cc1cc(CN2C[C@H](C(=O)N3CCCCO3)[C@H]3OCC[C@H]32)ccc1F.
What is the InChIKey of 5-[[(3aR,6S,6aR)-6-(oxazinane-2-carbonyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]methyl]-2-fluorobenzonitrile?
The InChIKey is DRBGSECNRFPADO-CGTJXYLNSA-N. The full InChI is InChI=1S/C19H22FN3O3/c20-16-4-3-13(9-14(16)10-21)11-22-12-15(18-17(22)5-8-25-18)19(24)23-6-1-2-7-26-23/h3-4,9,15,17-18H,1-2,5-8,11-12H2/t15-,17+,18+/m0/s1.
What are the key properties of 5-[[(3aR,6S,6aR)-6-(oxazinane-2-carbonyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]methyl]-2-fluorobenzonitrile?
5-[[(3aR,6S,6aR)-6-(oxazinane-2-carbonyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]methyl]-2-fluorobenzonitrile has a molecular weight of 359.40 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3aR,6S,6aR)-6-(oxazinane-2-carbonyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 98894449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).