3-[6-fluoro-10-(5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-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

C29H26FN7O3 — CID 146262189

IUPAC3-[6-fluoro-10-(5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-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
SMILESCN1CC2CC1CN2C(=O)N1CCn2cc(C3=C(c4cnc5ccccn45)C(=O)NC3=O)c3cc(F)cc(c32)C1
InChIInChI=1S/C29H26FN7O3/c1-33-13-19-10-18(33)14-37(19)29(40)35-7-6-34-15-21(20-9-17(30)8-16(12-35)26(20)34)24-25(28(39)32-27(24)38)22-11-31-23-4-2-3-5-36(22)23/h2-5,8-9,11,15,18-19H,6-7,10,12-14H2,1H3,(H,32,38,39)
InChIKeyLWUCZZLHDUZJBL-UHFFFAOYSA-N
MW539.57 g/mol
LogP2.32
Rot. Bonds2

About 3-[6-fluoro-10-(5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-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-(5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-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 146262189) has the molecular formula C29H26FN7O3 and a molecular weight of 539.57 g/mol. Its IUPAC name is 3-[6-fluoro-10-(5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-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-(5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-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 CID146262189
Molecular FormulaC29H26FN7O3
Molecular Weight539.57 g/mol
Exact Mass539.21
IUPAC Name3-[6-fluoro-10-(5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-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
SMILESCN1CC2CC1CN2C(=O)N1CCn2cc(C3=C(c4cnc5ccccn45)C(=O)NC3=O)c3cc(F)cc(c32)C1
InChIInChI=1S/C29H26FN7O3/c1-33-13-19-10-18(33)14-37(19)29(40)35-7-6-34-15-21(20-9-17(30)8-16(12-35)26(20)34)24-25(28(39)32-27(24)38)22-11-31-23-4-2-3-5-36(22)23/h2-5,8-9,11,15,18-19H,6-7,10,12-14H2,1H3,(H,32,38,39)
InChIKeyLWUCZZLHDUZJBL-UHFFFAOYSA-N
XLogP2.32
TPSA95.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.57
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[6-fluoro-10-(5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-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-(5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-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-(5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-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 146262189) is 3-[6-fluoro-10-(5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-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-(5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-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-(5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-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 CN1CC2CC1CN2C(=O)N1CCn2cc(C3=C(c4cnc5ccccn45)C(=O)NC3=O)c3cc(F)cc(c32)C1.
What is the InChIKey of 3-[6-fluoro-10-(5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-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 LWUCZZLHDUZJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN7O3/c1-33-13-19-10-18(33)14-37(19)29(40)35-7-6-34-15-21(20-9-17(30)8-16(12-35)26(20)34)24-25(28(39)32-27(24)38)22-11-31-23-4-2-3-5-36(22)23/h2-5,8-9,11,15,18-19H,6-7,10,12-14H2,1H3,(H,32,38,39).
What are the key properties of 3-[6-fluoro-10-(5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-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-(5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-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 539.57 g/mol, XLogP of 2.32, 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-(5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-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 146262189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).