6-fluoro-14-[3-(4-methyl-1H-pyrrol-2-yl)-2,5-dihydro-1,2,4-oxadiazol-5-yl]-1,7-diazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one

C20H22FN5O2 — CID 123779577

IUPAC6-fluoro-14-[3-(4-methyl-1H-pyrrol-2-yl)-2,5-dihydro-1,2,4-oxadiazol-5-yl]-1,7-diazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
SMILESCc1c[nH]c(C2=NC(C3CCC4CCc5nc(F)ccc5C(=O)N4C3)ON2)c1
InChIInChI=1S/C20H22FN5O2/c1-11-8-16(22-9-11)18-24-19(28-25-18)12-2-3-13-4-6-15-14(5-7-17(21)23-15)20(27)26(13)10-12/h5,7-9,12-13,19,22H,2-4,6,10H2,1H3,(H,24,25)
InChIKeyJPTRGBMREUCOSM-UHFFFAOYSA-N
MW383.43 g/mol
LogP2.33
Rot. Bonds2

About 6-fluoro-14-[3-(4-methyl-1H-pyrrol-2-yl)-2,5-dihydro-1,2,4-oxadiazol-5-yl]-1,7-diazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one

6-fluoro-14-[3-(4-methyl-1H-pyrrol-2-yl)-2,5-dihydro-1,2,4-oxadiazol-5-yl]-1,7-diazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one (PubChem CID 123779577) has the molecular formula C20H22FN5O2 and a molecular weight of 383.43 g/mol. Its IUPAC name is 6-fluoro-14-[3-(4-methyl-1H-pyrrol-2-yl)-2,5-dihydro-1,2,4-oxadiazol-5-yl]-1,7-diazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one.

Molecular Properties

Compound Name6-fluoro-14-[3-(4-methyl-1H-pyrrol-2-yl)-2,5-dihydro-1,2,4-oxadiazol-5-yl]-1,7-diazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
PubChem CID123779577
Molecular FormulaC20H22FN5O2
Molecular Weight383.43 g/mol
Exact Mass383.18
IUPAC Name6-fluoro-14-[3-(4-methyl-1H-pyrrol-2-yl)-2,5-dihydro-1,2,4-oxadiazol-5-yl]-1,7-diazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one
SMILESCc1c[nH]c(C2=NC(C3CCC4CCc5nc(F)ccc5C(=O)N4C3)ON2)c1
InChIInChI=1S/C20H22FN5O2/c1-11-8-16(22-9-11)18-24-19(28-25-18)12-2-3-13-4-6-15-14(5-7-17(21)23-15)20(27)26(13)10-12/h5,7-9,12-13,19,22H,2-4,6,10H2,1H3,(H,24,25)
InChIKeyJPTRGBMREUCOSM-UHFFFAOYSA-N
XLogP2.33
TPSA82.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 6-fluoro-14-[3-(4-methyl-1H-pyrrol-2-yl)-2,5-dihydro-1,2,4-oxadiazol-5-yl]-1,7-diazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-14-[3-(4-methyl-1H-pyrrol-2-yl)-2,5-dihydro-1,2,4-oxadiazol-5-yl]-1,7-diazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one?
The IUPAC name of 6-fluoro-14-[3-(4-methyl-1H-pyrrol-2-yl)-2,5-dihydro-1,2,4-oxadiazol-5-yl]-1,7-diazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one (CID 123779577) is 6-fluoro-14-[3-(4-methyl-1H-pyrrol-2-yl)-2,5-dihydro-1,2,4-oxadiazol-5-yl]-1,7-diazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one.
What is the SMILES notation for 6-fluoro-14-[3-(4-methyl-1H-pyrrol-2-yl)-2,5-dihydro-1,2,4-oxadiazol-5-yl]-1,7-diazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one?
The canonical SMILES for 6-fluoro-14-[3-(4-methyl-1H-pyrrol-2-yl)-2,5-dihydro-1,2,4-oxadiazol-5-yl]-1,7-diazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one is Cc1c[nH]c(C2=NC(C3CCC4CCc5nc(F)ccc5C(=O)N4C3)ON2)c1.
What is the InChIKey of 6-fluoro-14-[3-(4-methyl-1H-pyrrol-2-yl)-2,5-dihydro-1,2,4-oxadiazol-5-yl]-1,7-diazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one?
The InChIKey is JPTRGBMREUCOSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O2/c1-11-8-16(22-9-11)18-24-19(28-25-18)12-2-3-13-4-6-15-14(5-7-17(21)23-15)20(27)26(13)10-12/h5,7-9,12-13,19,22H,2-4,6,10H2,1H3,(H,24,25).
What are the key properties of 6-fluoro-14-[3-(4-methyl-1H-pyrrol-2-yl)-2,5-dihydro-1,2,4-oxadiazol-5-yl]-1,7-diazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one?
6-fluoro-14-[3-(4-methyl-1H-pyrrol-2-yl)-2,5-dihydro-1,2,4-oxadiazol-5-yl]-1,7-diazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one has a molecular weight of 383.43 g/mol, XLogP of 2.33, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-14-[3-(4-methyl-1H-pyrrol-2-yl)-2,5-dihydro-1,2,4-oxadiazol-5-yl]-1,7-diazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-2-one is sourced from PubChem (CID 123779577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).