3-[6-fluoro-10-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)-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

C29H25FN6O4 — CID 142456346

IUPAC3-[6-fluoro-10-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)-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)N1CC3CCC(C1)O3)CC2
InChIInChI=1S/C29H25FN6O4/c30-17-9-16-12-34(29(39)35-13-18-4-5-19(14-35)40-18)8-7-33-15-21(20(10-17)26(16)33)24-25(28(38)32-27(24)37)22-11-31-23-3-1-2-6-36(22)23/h1-3,6,9-11,15,18-19H,4-5,7-8,12-14H2,(H,32,37,38)
InChIKeySJXCIOBZYXFGKM-UHFFFAOYSA-N
MW540.56 g/mol
LogP2.79
Rot. Bonds2

About 3-[6-fluoro-10-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)-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-[6-fluoro-10-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)-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 142456346) has the molecular formula C29H25FN6O4 and a molecular weight of 540.56 g/mol. Its IUPAC name is 3-[6-fluoro-10-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)-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-[6-fluoro-10-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)-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 CID142456346
Molecular FormulaC29H25FN6O4
Molecular Weight540.56 g/mol
Exact Mass540.19
IUPAC Name3-[6-fluoro-10-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)-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)N1CC3CCC(C1)O3)CC2
InChIInChI=1S/C29H25FN6O4/c30-17-9-16-12-34(29(39)35-13-18-4-5-19(14-35)40-18)8-7-33-15-21(20(10-17)26(16)33)24-25(28(38)32-27(24)37)22-11-31-23-3-1-2-6-36(22)23/h1-3,6,9-11,15,18-19H,4-5,7-8,12-14H2,(H,32,37,38)
InChIKeySJXCIOBZYXFGKM-UHFFFAOYSA-N
XLogP2.79
TPSA101.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.56
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[6-fluoro-10-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)-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-[6-fluoro-10-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)-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-[6-fluoro-10-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)-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 142456346) is 3-[6-fluoro-10-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)-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-[6-fluoro-10-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)-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-[6-fluoro-10-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)-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)N1CC3CCC(C1)O3)CC2.
What is the InChIKey of 3-[6-fluoro-10-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)-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 SJXCIOBZYXFGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN6O4/c30-17-9-16-12-34(29(39)35-13-18-4-5-19(14-35)40-18)8-7-33-15-21(20(10-17)26(16)33)24-25(28(38)32-27(24)37)22-11-31-23-3-1-2-6-36(22)23/h1-3,6,9-11,15,18-19H,4-5,7-8,12-14H2,(H,32,37,38).
What are the key properties of 3-[6-fluoro-10-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)-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-[6-fluoro-10-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)-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 540.56 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-fluoro-10-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)-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 142456346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).