4-[10-[(1R,4R)-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]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione

C29H25FN6O3 — CID 158246014

IUPAC4-[10-[(1R,4R)-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]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione
SMILESO=C1CC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cc(F)cc13)CN(C(=O)N1C[C@H]3C[C@@H]1CN3)CC2
InChIInChI=1S/C29H25FN6O3/c30-17-7-16-13-34(29(39)36-14-18-9-19(36)11-31-18)6-5-33-15-21(20(8-17)28(16)33)26-23(37)10-24(38)27(26)22-12-32-25-3-1-2-4-35(22)25/h1-4,7-8,12,15,18-19,31H,5-6,9-11,13-14H2/t18-,19-/m1/s1
InChIKeyCPNVFPNGMVYHNA-RTBURBONSA-N
MW524.56 g/mol
LogP2.86
Rot. Bonds2

About 4-[10-[(1R,4R)-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]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione

4-[10-[(1R,4R)-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]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione (PubChem CID 158246014) has the molecular formula C29H25FN6O3 and a molecular weight of 524.56 g/mol. Its IUPAC name is 4-[10-[(1R,4R)-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]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione.

Molecular Properties

Compound Name4-[10-[(1R,4R)-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]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione
PubChem CID158246014
Molecular FormulaC29H25FN6O3
Molecular Weight524.56 g/mol
Exact Mass524.20
IUPAC Name4-[10-[(1R,4R)-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]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione
SMILESO=C1CC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cc(F)cc13)CN(C(=O)N1C[C@H]3C[C@@H]1CN3)CC2
InChIInChI=1S/C29H25FN6O3/c30-17-7-16-13-34(29(39)36-14-18-9-19(36)11-31-18)6-5-33-15-21(20(8-17)28(16)33)26-23(37)10-24(38)27(26)22-12-32-25-3-1-2-4-35(22)25/h1-4,7-8,12,15,18-19,31H,5-6,9-11,13-14H2/t18-,19-/m1/s1
InChIKeyCPNVFPNGMVYHNA-RTBURBONSA-N
XLogP2.86
TPSA91.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.56
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 4-[10-[(1R,4R)-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]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[10-[(1R,4R)-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]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione?
The IUPAC name of 4-[10-[(1R,4R)-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]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione (CID 158246014) is 4-[10-[(1R,4R)-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]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione.
What is the SMILES notation for 4-[10-[(1R,4R)-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]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione?
The canonical SMILES for 4-[10-[(1R,4R)-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]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione is O=C1CC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cc(F)cc13)CN(C(=O)N1C[C@H]3C[C@@H]1CN3)CC2.
What is the InChIKey of 4-[10-[(1R,4R)-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]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione?
The InChIKey is CPNVFPNGMVYHNA-RTBURBONSA-N. The full InChI is InChI=1S/C29H25FN6O3/c30-17-7-16-13-34(29(39)36-14-18-9-19(36)11-31-18)6-5-33-15-21(20(8-17)28(16)33)26-23(37)10-24(38)27(26)22-12-32-25-3-1-2-4-35(22)25/h1-4,7-8,12,15,18-19,31H,5-6,9-11,13-14H2/t18-,19-/m1/s1.
What are the key properties of 4-[10-[(1R,4R)-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]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione?
4-[10-[(1R,4R)-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]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione has a molecular weight of 524.56 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10-[(1R,4R)-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]-5-imidazo[1,2-a]pyridin-3-ylcyclopent-4-ene-1,3-dione is sourced from PubChem (CID 158246014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).