2-(3-fluorophenyl)-5-[[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]-1,3,4-oxadiazole;formic acid

C24H33FN4O3 — CID 171317086

IUPAC2-(3-fluorophenyl)-5-[[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]-1,3,4-oxadiazole;formic acid
SMILESCCC[C@H]1[C@H]2C[C@H](CN(Cc3nnc(-c4cccc(F)c4)o3)C2)[C@@H]2CCCCN21.O=CO
InChIInChI=1S/C23H31FN4O.CH2O2/c1-2-6-20-17-11-18(21-9-3-4-10-28(20)21)14-27(13-17)15-22-25-26-23(29-22)16-7-5-8-19(24)12-16;2-1-3/h5,7-8,12,17-18,20-21H,2-4,6,9-11,13-15H2,1H3;1H,(H,2,3)/t17-,18+,20-,21-;/m0./s1
InChIKeyNIEHVIUEVMMDJH-ZCDMFCAKSA-N
MW444.55 g/mol
LogP4.05
Rot. Bonds5

About 2-(3-fluorophenyl)-5-[[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]-1,3,4-oxadiazole;formic acid

2-(3-fluorophenyl)-5-[[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]-1,3,4-oxadiazole;formic acid (PubChem CID 171317086) has the molecular formula C24H33FN4O3 and a molecular weight of 444.55 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-5-[[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]-1,3,4-oxadiazole;formic acid.

Molecular Properties

Compound Name2-(3-fluorophenyl)-5-[[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]-1,3,4-oxadiazole;formic acid
PubChem CID171317086
Molecular FormulaC24H33FN4O3
Molecular Weight444.55 g/mol
Exact Mass444.25
IUPAC Name2-(3-fluorophenyl)-5-[[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]-1,3,4-oxadiazole;formic acid
SMILESCCC[C@H]1[C@H]2C[C@H](CN(Cc3nnc(-c4cccc(F)c4)o3)C2)[C@@H]2CCCCN21.O=CO
InChIInChI=1S/C23H31FN4O.CH2O2/c1-2-6-20-17-11-18(21-9-3-4-10-28(20)21)14-27(13-17)15-22-25-26-23(29-22)16-7-5-8-19(24)12-16;2-1-3/h5,7-8,12,17-18,20-21H,2-4,6,9-11,13-15H2,1H3;1H,(H,2,3)/t17-,18+,20-,21-;/m0./s1
InChIKeyNIEHVIUEVMMDJH-ZCDMFCAKSA-N
XLogP4.05
TPSA82.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 2-(3-fluorophenyl)-5-[[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]-1,3,4-oxadiazole;formic acid with MolForge

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Related Compounds

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methyl 3-[(2R)-4-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylpiperazin-1-yl]propanoate
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(3aR,7aS)-5-methyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
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[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]-pyrrolidin-1-ylmethanone
CID 110392413
[1-ethyl-5-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methanol
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CID 164692094
1-[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-2-pyrazol-1-ylethanone
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CID 163310022

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-5-[[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]-1,3,4-oxadiazole;formic acid?
The IUPAC name of 2-(3-fluorophenyl)-5-[[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]-1,3,4-oxadiazole;formic acid (CID 171317086) is 2-(3-fluorophenyl)-5-[[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]-1,3,4-oxadiazole;formic acid.
What is the SMILES notation for 2-(3-fluorophenyl)-5-[[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]-1,3,4-oxadiazole;formic acid?
The canonical SMILES for 2-(3-fluorophenyl)-5-[[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]-1,3,4-oxadiazole;formic acid is CCC[C@H]1[C@H]2C[C@H](CN(Cc3nnc(-c4cccc(F)c4)o3)C2)[C@@H]2CCCCN21.O=CO.
What is the InChIKey of 2-(3-fluorophenyl)-5-[[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]-1,3,4-oxadiazole;formic acid?
The InChIKey is NIEHVIUEVMMDJH-ZCDMFCAKSA-N. The full InChI is InChI=1S/C23H31FN4O.CH2O2/c1-2-6-20-17-11-18(21-9-3-4-10-28(20)21)14-27(13-17)15-22-25-26-23(29-22)16-7-5-8-19(24)12-16;2-1-3/h5,7-8,12,17-18,20-21H,2-4,6,9-11,13-15H2,1H3;1H,(H,2,3)/t17-,18+,20-,21-;/m0./s1.
What are the key properties of 2-(3-fluorophenyl)-5-[[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]-1,3,4-oxadiazole;formic acid?
2-(3-fluorophenyl)-5-[[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]-1,3,4-oxadiazole;formic acid has a molecular weight of 444.55 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-5-[[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]-1,3,4-oxadiazole;formic acid is sourced from PubChem (CID 171317086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).