N-[4-[8-(6-fluoro-3-pyridinyl)-2-oxo-[1]benzofuro[3,2-b]pyridin-1-yl]phenyl]prop-2-enamide

C25H16FN3O3 — CID 155547557

IUPACN-[4-[8-(6-fluoro-3-pyridinyl)-2-oxo-[1]benzofuro[3,2-b]pyridin-1-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(-n2c(=O)ccc3oc4ccc(-c5ccc(F)nc5)cc4c32)cc1
InChIInChI=1S/C25H16FN3O3/c1-2-23(30)28-17-5-7-18(8-6-17)29-24(31)12-10-21-25(29)19-13-15(3-9-20(19)32-21)16-4-11-22(26)27-14-16/h2-14H,1H2,(H,28,30)
InChIKeyCXJJHDWFWQBQGN-UHFFFAOYSA-N
MW425.42 g/mol
LogP5.06
Rot. Bonds4

About N-[4-[8-(6-fluoro-3-pyridinyl)-2-oxo-[1]benzofuro[3,2-b]pyridin-1-yl]phenyl]prop-2-enamide

N-[4-[8-(6-fluoro-3-pyridinyl)-2-oxo-[1]benzofuro[3,2-b]pyridin-1-yl]phenyl]prop-2-enamide (PubChem CID 155547557) has the molecular formula C25H16FN3O3 and a molecular weight of 425.42 g/mol. Its IUPAC name is N-[4-[8-(6-fluoro-3-pyridinyl)-2-oxo-[1]benzofuro[3,2-b]pyridin-1-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[8-(6-fluoro-3-pyridinyl)-2-oxo-[1]benzofuro[3,2-b]pyridin-1-yl]phenyl]prop-2-enamide
PubChem CID155547557
Molecular FormulaC25H16FN3O3
Molecular Weight425.42 g/mol
Exact Mass425.12
IUPAC NameN-[4-[8-(6-fluoro-3-pyridinyl)-2-oxo-[1]benzofuro[3,2-b]pyridin-1-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(-n2c(=O)ccc3oc4ccc(-c5ccc(F)nc5)cc4c32)cc1
InChIInChI=1S/C25H16FN3O3/c1-2-23(30)28-17-5-7-18(8-6-17)29-24(31)12-10-21-25(29)19-13-15(3-9-20(19)32-21)16-4-11-22(26)27-14-16/h2-14H,1H2,(H,28,30)
InChIKeyCXJJHDWFWQBQGN-UHFFFAOYSA-N
XLogP5.06
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.42
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[8-(6-fluoro-3-pyridinyl)-2-oxo-[1]benzofuro[3,2-b]pyridin-1-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[4-[8-(6-fluoro-3-pyridinyl)-2-oxo-[1]benzofuro[3,2-b]pyridin-1-yl]phenyl]prop-2-enamide (CID 155547557) is N-[4-[8-(6-fluoro-3-pyridinyl)-2-oxo-[1]benzofuro[3,2-b]pyridin-1-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[8-(6-fluoro-3-pyridinyl)-2-oxo-[1]benzofuro[3,2-b]pyridin-1-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-[8-(6-fluoro-3-pyridinyl)-2-oxo-[1]benzofuro[3,2-b]pyridin-1-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(-n2c(=O)ccc3oc4ccc(-c5ccc(F)nc5)cc4c32)cc1.
What is the InChIKey of N-[4-[8-(6-fluoro-3-pyridinyl)-2-oxo-[1]benzofuro[3,2-b]pyridin-1-yl]phenyl]prop-2-enamide?
The InChIKey is CXJJHDWFWQBQGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16FN3O3/c1-2-23(30)28-17-5-7-18(8-6-17)29-24(31)12-10-21-25(29)19-13-15(3-9-20(19)32-21)16-4-11-22(26)27-14-16/h2-14H,1H2,(H,28,30).
What are the key properties of N-[4-[8-(6-fluoro-3-pyridinyl)-2-oxo-[1]benzofuro[3,2-b]pyridin-1-yl]phenyl]prop-2-enamide?
N-[4-[8-(6-fluoro-3-pyridinyl)-2-oxo-[1]benzofuro[3,2-b]pyridin-1-yl]phenyl]prop-2-enamide has a molecular weight of 425.42 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[8-(6-fluoro-3-pyridinyl)-2-oxo-[1]benzofuro[3,2-b]pyridin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 155547557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).