3-[10-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione

C28H24FN7O3 — CID 146262196

IUPAC3-[10-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cc(F)cc13)CN(C(=O)N1CC3CC1CN3)CC2
InChIInChI=1S/C28H24FN7O3/c29-16-7-15-12-34(28(39)36-13-17-9-18(36)10-30-17)6-5-33-14-20(19(8-16)25(15)33)23-24(27(38)32-26(23)37)21-11-31-22-3-1-2-4-35(21)22/h1-4,7-8,11,14,17-18,30H,5-6,9-10,12-13H2,(H,32,37,38)
InChIKeyCEKCXTRFNKWBIP-UHFFFAOYSA-N
MW525.54 g/mol
LogP1.98
Rot. Bonds2

About 3-[10-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione

3-[10-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione (PubChem CID 146262196) has the molecular formula C28H24FN7O3 and a molecular weight of 525.54 g/mol. Its IUPAC name is 3-[10-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-[10-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione
PubChem CID146262196
Molecular FormulaC28H24FN7O3
Molecular Weight525.54 g/mol
Exact Mass525.19
IUPAC Name3-[10-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cc(F)cc13)CN(C(=O)N1CC3CC1CN3)CC2
InChIInChI=1S/C28H24FN7O3/c29-16-7-15-12-34(28(39)36-13-17-9-18(36)10-30-17)6-5-33-14-20(19(8-16)25(15)33)23-24(27(38)32-26(23)37)21-11-31-22-3-1-2-4-35(21)22/h1-4,7-8,11,14,17-18,30H,5-6,9-10,12-13H2,(H,32,37,38)
InChIKeyCEKCXTRFNKWBIP-UHFFFAOYSA-N
XLogP1.98
TPSA103.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.54
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[10-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[10-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione?
The IUPAC name of 3-[10-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione (CID 146262196) is 3-[10-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione.
What is the SMILES notation for 3-[10-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione?
The canonical SMILES for 3-[10-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione is O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cc(F)cc13)CN(C(=O)N1CC3CC1CN3)CC2.
What is the InChIKey of 3-[10-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione?
The InChIKey is CEKCXTRFNKWBIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN7O3/c29-16-7-15-12-34(28(39)36-13-17-9-18(36)10-30-17)6-5-33-14-20(19(8-16)25(15)33)23-24(27(38)32-26(23)37)21-11-31-22-3-1-2-4-35(21)22/h1-4,7-8,11,14,17-18,30H,5-6,9-10,12-13H2,(H,32,37,38).
What are the key properties of 3-[10-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione?
3-[10-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione has a molecular weight of 525.54 g/mol, XLogP of 1.98, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[10-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione is sourced from PubChem (CID 146262196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).