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-yl-1,2-dihydropyrrol-5-one

C28H26FN7O2 — CID 135275018

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-yl-1,2-dihydropyrrol-5-one
SMILESO=C1NCC(c2cn3c4c(cc(F)cc24)CN(C(=O)N2CC4CC2CN4)CC3)=C1c1cnc2ccccn12
InChIInChI=1S/C28H26FN7O2/c29-17-7-16-13-34(28(38)36-14-18-9-19(36)10-30-18)6-5-33-15-22(20(8-17)26(16)33)21-11-32-27(37)25(21)23-12-31-24-3-1-2-4-35(23)24/h1-4,7-8,12,15,18-19,30H,5-6,9-11,13-14H2,(H,32,37)
InChIKeyHRKHWWNWQNTZKM-UHFFFAOYSA-N
MW511.56 g/mol
LogP2.45
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-yl-1,2-dihydropyrrol-5-one

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-yl-1,2-dihydropyrrol-5-one (PubChem CID 135275018) has the molecular formula C28H26FN7O2 and a molecular weight of 511.56 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-yl-1,2-dihydropyrrol-5-one.

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-yl-1,2-dihydropyrrol-5-one
PubChem CID135275018
Molecular FormulaC28H26FN7O2
Molecular Weight511.56 g/mol
Exact Mass511.21
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-yl-1,2-dihydropyrrol-5-one
SMILESO=C1NCC(c2cn3c4c(cc(F)cc24)CN(C(=O)N2CC4CC2CN4)CC3)=C1c1cnc2ccccn12
InChIInChI=1S/C28H26FN7O2/c29-17-7-16-13-34(28(38)36-14-18-9-19(36)10-30-18)6-5-33-15-22(20(8-17)26(16)33)21-11-32-27(37)25(21)23-12-31-24-3-1-2-4-35(23)24/h1-4,7-8,12,15,18-19,30H,5-6,9-11,13-14H2,(H,32,37)
InChIKeyHRKHWWNWQNTZKM-UHFFFAOYSA-N
XLogP2.45
TPSA86.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.56
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-yl-1,2-dihydropyrrol-5-one 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-yl-1,2-dihydropyrrol-5-one?
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-yl-1,2-dihydropyrrol-5-one (CID 135275018) 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-yl-1,2-dihydropyrrol-5-one.
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-yl-1,2-dihydropyrrol-5-one?
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-yl-1,2-dihydropyrrol-5-one is O=C1NCC(c2cn3c4c(cc(F)cc24)CN(C(=O)N2CC4CC2CN4)CC3)=C1c1cnc2ccccn12.
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-yl-1,2-dihydropyrrol-5-one?
The InChIKey is HRKHWWNWQNTZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN7O2/c29-17-7-16-13-34(28(38)36-14-18-9-19(36)10-30-18)6-5-33-15-22(20(8-17)26(16)33)21-11-32-27(37)25(21)23-12-31-24-3-1-2-4-35(23)24/h1-4,7-8,12,15,18-19,30H,5-6,9-11,13-14H2,(H,32,37).
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-yl-1,2-dihydropyrrol-5-one?
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-yl-1,2-dihydropyrrol-5-one has a molecular weight of 511.56 g/mol, XLogP of 2.45, 2 rotatable bonds, 2 hydrogen bond donors, and 6 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-yl-1,2-dihydropyrrol-5-one is sourced from PubChem (CID 135275018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).