3-[10-[hydroxy(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methyl]-6-(trifluoromethyl)-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

C30H27F3N6O4 — CID 146262185

IUPAC3-[10-[hydroxy(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methyl]-6-(trifluoromethyl)-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(C(F)(F)F)cc13)CN(C(O)N1CC3CCC(C1)O3)CC2
InChIInChI=1S/C30H27F3N6O4/c31-30(32,33)17-9-16-12-37(29(42)38-13-18-4-5-19(14-38)43-18)8-7-36-15-21(20(10-17)26(16)36)24-25(28(41)35-27(24)40)22-11-34-23-3-1-2-6-39(22)23/h1-3,6,9-11,15,18-19,29,42H,4-5,7-8,12-14H2,(H,35,40,41)
InChIKeyLXIFFFSEMWLPIE-UHFFFAOYSA-N
MW592.58 g/mol
LogP2.83
Rot. Bonds4

About 3-[10-[hydroxy(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methyl]-6-(trifluoromethyl)-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-[hydroxy(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methyl]-6-(trifluoromethyl)-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 146262185) has the molecular formula C30H27F3N6O4 and a molecular weight of 592.58 g/mol. Its IUPAC name is 3-[10-[hydroxy(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methyl]-6-(trifluoromethyl)-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-[hydroxy(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methyl]-6-(trifluoromethyl)-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 CID146262185
Molecular FormulaC30H27F3N6O4
Molecular Weight592.58 g/mol
Exact Mass592.20
IUPAC Name3-[10-[hydroxy(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methyl]-6-(trifluoromethyl)-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(C(F)(F)F)cc13)CN(C(O)N1CC3CCC(C1)O3)CC2
InChIInChI=1S/C30H27F3N6O4/c31-30(32,33)17-9-16-12-37(29(42)38-13-18-4-5-19(14-38)43-18)8-7-36-15-21(20(10-17)26(16)36)24-25(28(41)35-27(24)40)22-11-34-23-3-1-2-6-39(22)23/h1-3,6,9-11,15,18-19,29,42H,4-5,7-8,12-14H2,(H,35,40,41)
InChIKeyLXIFFFSEMWLPIE-UHFFFAOYSA-N
XLogP2.83
TPSA104.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.58
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[10-[hydroxy(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methyl]-6-(trifluoromethyl)-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-[hydroxy(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methyl]-6-(trifluoromethyl)-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-[hydroxy(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methyl]-6-(trifluoromethyl)-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 146262185) is 3-[10-[hydroxy(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methyl]-6-(trifluoromethyl)-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-[hydroxy(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methyl]-6-(trifluoromethyl)-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-[hydroxy(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methyl]-6-(trifluoromethyl)-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(C(F)(F)F)cc13)CN(C(O)N1CC3CCC(C1)O3)CC2.
What is the InChIKey of 3-[10-[hydroxy(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methyl]-6-(trifluoromethyl)-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 LXIFFFSEMWLPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F3N6O4/c31-30(32,33)17-9-16-12-37(29(42)38-13-18-4-5-19(14-38)43-18)8-7-36-15-21(20(10-17)26(16)36)24-25(28(41)35-27(24)40)22-11-34-23-3-1-2-6-39(22)23/h1-3,6,9-11,15,18-19,29,42H,4-5,7-8,12-14H2,(H,35,40,41).
What are the key properties of 3-[10-[hydroxy(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methyl]-6-(trifluoromethyl)-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-[hydroxy(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methyl]-6-(trifluoromethyl)-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 592.58 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[10-[hydroxy(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methyl]-6-(trifluoromethyl)-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 146262185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).