(2E)-2-[(6-difluoroboranyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methylidene]imidazo[1,2-a]pyridin-3-one

C20H18BF2N3O — CID 177396714

IUPAC(2E)-2-[(6-difluoroboranyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methylidene]imidazo[1,2-a]pyridin-3-one
SMILESO=C1/C(=C\c2cc3c4c(c2B(F)F)CCCN4CCC3)N=C2C=CC=CN12
InChIInChI=1S/C20H18BF2N3O/c22-21(23)18-14(12-16-20(27)26-10-2-1-7-17(26)24-16)11-13-5-3-8-25-9-4-6-15(18)19(13)25/h1-2,7,10-12H,3-6,8-9H2/b16-12+
InChIKeyDPSIJJUXQABCIA-FOWTUZBSSA-N
MW365.19 g/mol
LogP2.68
Rot. Bonds2

About (2E)-2-[(6-difluoroboranyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methylidene]imidazo[1,2-a]pyridin-3-one

(2E)-2-[(6-difluoroboranyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methylidene]imidazo[1,2-a]pyridin-3-one (PubChem CID 177396714) has the molecular formula C20H18BF2N3O and a molecular weight of 365.19 g/mol. Its IUPAC name is (2E)-2-[(6-difluoroboranyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methylidene]imidazo[1,2-a]pyridin-3-one.

Molecular Properties

Compound Name(2E)-2-[(6-difluoroboranyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methylidene]imidazo[1,2-a]pyridin-3-one
PubChem CID177396714
Molecular FormulaC20H18BF2N3O
Molecular Weight365.19 g/mol
Exact Mass365.15
IUPAC Name(2E)-2-[(6-difluoroboranyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methylidene]imidazo[1,2-a]pyridin-3-one
SMILESO=C1/C(=C\c2cc3c4c(c2B(F)F)CCCN4CCC3)N=C2C=CC=CN12
InChIInChI=1S/C20H18BF2N3O/c22-21(23)18-14(12-16-20(27)26-10-2-1-7-17(26)24-16)11-13-5-3-8-25-9-4-6-15(18)19(13)25/h1-2,7,10-12H,3-6,8-9H2/b16-12+
InChIKeyDPSIJJUXQABCIA-FOWTUZBSSA-N
XLogP2.68
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.19
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(6-difluoroboranyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methylidene]imidazo[1,2-a]pyridin-3-one?
The IUPAC name of (2E)-2-[(6-difluoroboranyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methylidene]imidazo[1,2-a]pyridin-3-one (CID 177396714) is (2E)-2-[(6-difluoroboranyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methylidene]imidazo[1,2-a]pyridin-3-one.
What is the SMILES notation for (2E)-2-[(6-difluoroboranyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methylidene]imidazo[1,2-a]pyridin-3-one?
The canonical SMILES for (2E)-2-[(6-difluoroboranyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methylidene]imidazo[1,2-a]pyridin-3-one is O=C1/C(=C\c2cc3c4c(c2B(F)F)CCCN4CCC3)N=C2C=CC=CN12.
What is the InChIKey of (2E)-2-[(6-difluoroboranyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methylidene]imidazo[1,2-a]pyridin-3-one?
The InChIKey is DPSIJJUXQABCIA-FOWTUZBSSA-N. The full InChI is InChI=1S/C20H18BF2N3O/c22-21(23)18-14(12-16-20(27)26-10-2-1-7-17(26)24-16)11-13-5-3-8-25-9-4-6-15(18)19(13)25/h1-2,7,10-12H,3-6,8-9H2/b16-12+.
What are the key properties of (2E)-2-[(6-difluoroboranyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methylidene]imidazo[1,2-a]pyridin-3-one?
(2E)-2-[(6-difluoroboranyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methylidene]imidazo[1,2-a]pyridin-3-one has a molecular weight of 365.19 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(6-difluoroboranyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)methylidene]imidazo[1,2-a]pyridin-3-one is sourced from PubChem (CID 177396714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).