5-[3-[[(3S)-5-fluoro-11-oxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]amino]propyl]-3-(4-propylphenyl)-1,3,4-oxadiazol-2-one

C24H24FN5O3 — CID 86342151

IUPAC5-[3-[[(3S)-5-fluoro-11-oxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]amino]propyl]-3-(4-propylphenyl)-1,3,4-oxadiazol-2-one
SMILESCCCc1ccc(-n2nc(CCCN[C@@H]3Cn4c(=O)cnc5ccc(F)c3c54)oc2=O)cc1
InChIInChI=1S/C24H24FN5O3/c1-2-4-15-6-8-16(9-7-15)30-24(32)33-20(28-30)5-3-12-26-19-14-29-21(31)13-27-18-11-10-17(25)22(19)23(18)29/h6-11,13,19,26H,2-5,12,14H2,1H3/t19-/m1/s1
InChIKeyRWXWLCQWUNBSED-LJQANCHMSA-N
MW449.49 g/mol
LogP2.90
Rot. Bonds8

About 5-[3-[[(3S)-5-fluoro-11-oxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]amino]propyl]-3-(4-propylphenyl)-1,3,4-oxadiazol-2-one

5-[3-[[(3S)-5-fluoro-11-oxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]amino]propyl]-3-(4-propylphenyl)-1,3,4-oxadiazol-2-one (PubChem CID 86342151) has the molecular formula C24H24FN5O3 and a molecular weight of 449.49 g/mol. Its IUPAC name is 5-[3-[[(3S)-5-fluoro-11-oxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]amino]propyl]-3-(4-propylphenyl)-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-[3-[[(3S)-5-fluoro-11-oxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]amino]propyl]-3-(4-propylphenyl)-1,3,4-oxadiazol-2-one
PubChem CID86342151
Molecular FormulaC24H24FN5O3
Molecular Weight449.49 g/mol
Exact Mass449.19
IUPAC Name5-[3-[[(3S)-5-fluoro-11-oxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]amino]propyl]-3-(4-propylphenyl)-1,3,4-oxadiazol-2-one
SMILESCCCc1ccc(-n2nc(CCCN[C@@H]3Cn4c(=O)cnc5ccc(F)c3c54)oc2=O)cc1
InChIInChI=1S/C24H24FN5O3/c1-2-4-15-6-8-16(9-7-15)30-24(32)33-20(28-30)5-3-12-26-19-14-29-21(31)13-27-18-11-10-17(25)22(19)23(18)29/h6-11,13,19,26H,2-5,12,14H2,1H3/t19-/m1/s1
InChIKeyRWXWLCQWUNBSED-LJQANCHMSA-N
XLogP2.90
TPSA94.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[3-[[(3S)-5-fluoro-11-oxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]amino]propyl]-3-(4-propylphenyl)-1,3,4-oxadiazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[[(3S)-5-fluoro-11-oxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]amino]propyl]-3-(4-propylphenyl)-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-[3-[[(3S)-5-fluoro-11-oxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]amino]propyl]-3-(4-propylphenyl)-1,3,4-oxadiazol-2-one (CID 86342151) is 5-[3-[[(3S)-5-fluoro-11-oxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]amino]propyl]-3-(4-propylphenyl)-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-[3-[[(3S)-5-fluoro-11-oxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]amino]propyl]-3-(4-propylphenyl)-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-[3-[[(3S)-5-fluoro-11-oxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]amino]propyl]-3-(4-propylphenyl)-1,3,4-oxadiazol-2-one is CCCc1ccc(-n2nc(CCCN[C@@H]3Cn4c(=O)cnc5ccc(F)c3c54)oc2=O)cc1.
What is the InChIKey of 5-[3-[[(3S)-5-fluoro-11-oxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]amino]propyl]-3-(4-propylphenyl)-1,3,4-oxadiazol-2-one?
The InChIKey is RWXWLCQWUNBSED-LJQANCHMSA-N. The full InChI is InChI=1S/C24H24FN5O3/c1-2-4-15-6-8-16(9-7-15)30-24(32)33-20(28-30)5-3-12-26-19-14-29-21(31)13-27-18-11-10-17(25)22(19)23(18)29/h6-11,13,19,26H,2-5,12,14H2,1H3/t19-/m1/s1.
What are the key properties of 5-[3-[[(3S)-5-fluoro-11-oxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]amino]propyl]-3-(4-propylphenyl)-1,3,4-oxadiazol-2-one?
5-[3-[[(3S)-5-fluoro-11-oxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]amino]propyl]-3-(4-propylphenyl)-1,3,4-oxadiazol-2-one has a molecular weight of 449.49 g/mol, XLogP of 2.90, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[(3S)-5-fluoro-11-oxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]amino]propyl]-3-(4-propylphenyl)-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 86342151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).