1-[(5aS,8aR)-3,3-dimethyl-1,5,5a,6,8,8a-hexahydro-[1,3]dioxepino[5,6-c]pyrrol-7-yl]-3-(3-fluorophenyl)propan-1-one

C18H24FNO3 — CID 167880194

IUPAC1-[(5aS,8aR)-3,3-dimethyl-1,5,5a,6,8,8a-hexahydro-[1,3]dioxepino[5,6-c]pyrrol-7-yl]-3-(3-fluorophenyl)propan-1-one
SMILESCC1(C)OC[C@@H]2CN(C(=O)CCc3cccc(F)c3)C[C@@H]2CO1
InChIInChI=1S/C18H24FNO3/c1-18(2)22-11-14-9-20(10-15(14)12-23-18)17(21)7-6-13-4-3-5-16(19)8-13/h3-5,8,14-15H,6-7,9-12H2,1-2H3/t14-,15+
InChIKeyNMGBVLGVHKQKOG-GASCZTMLSA-N
MW321.39 g/mol
LogP2.62
Rot. Bonds3

About 1-[(5aS,8aR)-3,3-dimethyl-1,5,5a,6,8,8a-hexahydro-[1,3]dioxepino[5,6-c]pyrrol-7-yl]-3-(3-fluorophenyl)propan-1-one

1-[(5aS,8aR)-3,3-dimethyl-1,5,5a,6,8,8a-hexahydro-[1,3]dioxepino[5,6-c]pyrrol-7-yl]-3-(3-fluorophenyl)propan-1-one (PubChem CID 167880194) has the molecular formula C18H24FNO3 and a molecular weight of 321.39 g/mol. Its IUPAC name is 1-[(5aS,8aR)-3,3-dimethyl-1,5,5a,6,8,8a-hexahydro-[1,3]dioxepino[5,6-c]pyrrol-7-yl]-3-(3-fluorophenyl)propan-1-one.

Molecular Properties

Compound Name1-[(5aS,8aR)-3,3-dimethyl-1,5,5a,6,8,8a-hexahydro-[1,3]dioxepino[5,6-c]pyrrol-7-yl]-3-(3-fluorophenyl)propan-1-one
PubChem CID167880194
Molecular FormulaC18H24FNO3
Molecular Weight321.39 g/mol
Exact Mass321.17
IUPAC Name1-[(5aS,8aR)-3,3-dimethyl-1,5,5a,6,8,8a-hexahydro-[1,3]dioxepino[5,6-c]pyrrol-7-yl]-3-(3-fluorophenyl)propan-1-one
SMILESCC1(C)OC[C@@H]2CN(C(=O)CCc3cccc(F)c3)C[C@@H]2CO1
InChIInChI=1S/C18H24FNO3/c1-18(2)22-11-14-9-20(10-15(14)12-23-18)17(21)7-6-13-4-3-5-16(19)8-13/h3-5,8,14-15H,6-7,9-12H2,1-2H3/t14-,15+
InChIKeyNMGBVLGVHKQKOG-GASCZTMLSA-N
XLogP2.62
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.39
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(5aS,8aR)-3,3-dimethyl-1,5,5a,6,8,8a-hexahydro-[1,3]dioxepino[5,6-c]pyrrol-7-yl]-3-(3-fluorophenyl)propan-1-one 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-(3-fluorophenyl)-1-(3,4,5-trimethylpiperazin-1-yl)propan-1-one
CID 110662361
1-[(3aR,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-2-(3-fluorophenyl)ethanone
CID 97377913
N-[(3S,4R)-1-[3-(3-fluorophenyl)propanoyl]-4-propan-2-ylpyrrolidin-3-yl]acetamide
CID 70731741
3-(3-fluorophenyl)-1-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]propan-1-one
CID 110670217
N-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]acetamide
CID 110726946
1-(3,3-dimethylmorpholin-4-yl)-3-(3-fluorophenyl)propan-1-one
CID 110421813
1-[4-[3-(3-fluorophenyl)propanoyl]piperazin-1-yl]-3-methylbutan-1-one
CID 110604587
1-(4-cyclopropylpiperazin-1-yl)-3-(3-fluorophenyl)propan-1-one
CID 86853553
3-(3-fluorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 70721262
3-(3-fluorophenyl)-1-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]propan-1-one
CID 110604595
3-(3-fluorophenyl)-1-[4-(3-thiophen-2-ylpropanoyl)piperazin-1-yl]propan-1-one
CID 110604610
3-(3-fluorophenyl)-1-[(3S,5R)-4-[[4-(2-hydroxyacetyl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]propan-1-one
CID 158489418

Frequently Asked Questions

What is the IUPAC name of 1-[(5aS,8aR)-3,3-dimethyl-1,5,5a,6,8,8a-hexahydro-[1,3]dioxepino[5,6-c]pyrrol-7-yl]-3-(3-fluorophenyl)propan-1-one?
The IUPAC name of 1-[(5aS,8aR)-3,3-dimethyl-1,5,5a,6,8,8a-hexahydro-[1,3]dioxepino[5,6-c]pyrrol-7-yl]-3-(3-fluorophenyl)propan-1-one (CID 167880194) is 1-[(5aS,8aR)-3,3-dimethyl-1,5,5a,6,8,8a-hexahydro-[1,3]dioxepino[5,6-c]pyrrol-7-yl]-3-(3-fluorophenyl)propan-1-one.
What is the SMILES notation for 1-[(5aS,8aR)-3,3-dimethyl-1,5,5a,6,8,8a-hexahydro-[1,3]dioxepino[5,6-c]pyrrol-7-yl]-3-(3-fluorophenyl)propan-1-one?
The canonical SMILES for 1-[(5aS,8aR)-3,3-dimethyl-1,5,5a,6,8,8a-hexahydro-[1,3]dioxepino[5,6-c]pyrrol-7-yl]-3-(3-fluorophenyl)propan-1-one is CC1(C)OC[C@@H]2CN(C(=O)CCc3cccc(F)c3)C[C@@H]2CO1.
What is the InChIKey of 1-[(5aS,8aR)-3,3-dimethyl-1,5,5a,6,8,8a-hexahydro-[1,3]dioxepino[5,6-c]pyrrol-7-yl]-3-(3-fluorophenyl)propan-1-one?
The InChIKey is NMGBVLGVHKQKOG-GASCZTMLSA-N. The full InChI is InChI=1S/C18H24FNO3/c1-18(2)22-11-14-9-20(10-15(14)12-23-18)17(21)7-6-13-4-3-5-16(19)8-13/h3-5,8,14-15H,6-7,9-12H2,1-2H3/t14-,15+.
What are the key properties of 1-[(5aS,8aR)-3,3-dimethyl-1,5,5a,6,8,8a-hexahydro-[1,3]dioxepino[5,6-c]pyrrol-7-yl]-3-(3-fluorophenyl)propan-1-one?
1-[(5aS,8aR)-3,3-dimethyl-1,5,5a,6,8,8a-hexahydro-[1,3]dioxepino[5,6-c]pyrrol-7-yl]-3-(3-fluorophenyl)propan-1-one has a molecular weight of 321.39 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5aS,8aR)-3,3-dimethyl-1,5,5a,6,8,8a-hexahydro-[1,3]dioxepino[5,6-c]pyrrol-7-yl]-3-(3-fluorophenyl)propan-1-one is sourced from PubChem (CID 167880194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).