3-(1-benzofuran-3-yl)-4-(6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl)pyrrole-2,5-dione

C23H16FN3O3 — CID 71733644

IUPAC3-(1-benzofuran-3-yl)-4-(6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl)pyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2cn3c4c(cc(F)cc24)CNCC3)=C1c1coc2ccccc12
InChIInChI=1S/C23H16FN3O3/c24-13-7-12-9-25-5-6-27-10-16(15(8-13)21(12)27)19-20(23(29)26-22(19)28)17-11-30-18-4-2-1-3-14(17)18/h1-4,7-8,10-11,25H,5-6,9H2,(H,26,28,29)
InChIKeyPRUARMPYEKIAEC-UHFFFAOYSA-N
MW401.40 g/mol
LogP3.20
Rot. Bonds2

About 3-(1-benzofuran-3-yl)-4-(6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl)pyrrole-2,5-dione

3-(1-benzofuran-3-yl)-4-(6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl)pyrrole-2,5-dione (PubChem CID 71733644) has the molecular formula C23H16FN3O3 and a molecular weight of 401.40 g/mol. Its IUPAC name is 3-(1-benzofuran-3-yl)-4-(6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(1-benzofuran-3-yl)-4-(6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl)pyrrole-2,5-dione
PubChem CID71733644
Molecular FormulaC23H16FN3O3
Molecular Weight401.40 g/mol
Exact Mass401.12
IUPAC Name3-(1-benzofuran-3-yl)-4-(6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl)pyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2cn3c4c(cc(F)cc24)CNCC3)=C1c1coc2ccccc12
InChIInChI=1S/C23H16FN3O3/c24-13-7-12-9-25-5-6-27-10-16(15(8-13)21(12)27)19-20(23(29)26-22(19)28)17-11-30-18-4-2-1-3-14(17)18/h1-4,7-8,10-11,25H,5-6,9H2,(H,26,28,29)
InChIKeyPRUARMPYEKIAEC-UHFFFAOYSA-N
XLogP3.20
TPSA76.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.40
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-3-yl)-4-(6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl)pyrrole-2,5-dione?
The IUPAC name of 3-(1-benzofuran-3-yl)-4-(6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl)pyrrole-2,5-dione (CID 71733644) is 3-(1-benzofuran-3-yl)-4-(6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(1-benzofuran-3-yl)-4-(6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-(1-benzofuran-3-yl)-4-(6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl)pyrrole-2,5-dione is O=C1NC(=O)C(c2cn3c4c(cc(F)cc24)CNCC3)=C1c1coc2ccccc12.
What is the InChIKey of 3-(1-benzofuran-3-yl)-4-(6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl)pyrrole-2,5-dione?
The InChIKey is PRUARMPYEKIAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FN3O3/c24-13-7-12-9-25-5-6-27-10-16(15(8-13)21(12)27)19-20(23(29)26-22(19)28)17-11-30-18-4-2-1-3-14(17)18/h1-4,7-8,10-11,25H,5-6,9H2,(H,26,28,29).
What are the key properties of 3-(1-benzofuran-3-yl)-4-(6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl)pyrrole-2,5-dione?
3-(1-benzofuran-3-yl)-4-(6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl)pyrrole-2,5-dione has a molecular weight of 401.40 g/mol, XLogP of 3.20, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-3-yl)-4-(6-fluoro-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 71733644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).