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

C25H16FN3O3 — CID 155559215

IUPACN-[3-[8-(6-fluoro-3-pyridinyl)-2-oxo-[1]benzofuro[3,2-b]pyridin-1-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-n2c(=O)ccc3oc4ccc(-c5ccc(F)nc5)cc4c32)c1
InChIInChI=1S/C25H16FN3O3/c1-2-23(30)28-17-4-3-5-18(13-17)29-24(31)11-9-21-25(29)19-12-15(6-8-20(19)32-21)16-7-10-22(26)27-14-16/h2-14H,1H2,(H,28,30)
InChIKeyUEECPQPAHKVRRO-UHFFFAOYSA-N
MW425.42 g/mol
LogP5.06
Rot. Bonds4

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

N-[3-[8-(6-fluoro-3-pyridinyl)-2-oxo-[1]benzofuro[3,2-b]pyridin-1-yl]phenyl]prop-2-enamide (PubChem CID 155559215) has the molecular formula C25H16FN3O3 and a molecular weight of 425.42 g/mol. Its IUPAC name is N-[3-[8-(6-fluoro-3-pyridinyl)-2-oxo-[1]benzofuro[3,2-b]pyridin-1-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[8-(6-fluoro-3-pyridinyl)-2-oxo-[1]benzofuro[3,2-b]pyridin-1-yl]phenyl]prop-2-enamide
PubChem CID155559215
Molecular FormulaC25H16FN3O3
Molecular Weight425.42 g/mol
Exact Mass425.12
IUPAC NameN-[3-[8-(6-fluoro-3-pyridinyl)-2-oxo-[1]benzofuro[3,2-b]pyridin-1-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-n2c(=O)ccc3oc4ccc(-c5ccc(F)nc5)cc4c32)c1
InChIInChI=1S/C25H16FN3O3/c1-2-23(30)28-17-4-3-5-18(13-17)29-24(31)11-9-21-25(29)19-12-15(6-8-20(19)32-21)16-7-10-22(26)27-14-16/h2-14H,1H2,(H,28,30)
InChIKeyUEECPQPAHKVRRO-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-[3-[8-(6-fluoro-3-pyridinyl)-2-oxo-[1]benzofuro[3,2-b]pyridin-1-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[8-(6-fluoro-3-pyridinyl)-2-oxo-[1]benzofuro[3,2-b]pyridin-1-yl]phenyl]prop-2-enamide (CID 155559215) is N-[3-[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-[3-[8-(6-fluoro-3-pyridinyl)-2-oxo-[1]benzofuro[3,2-b]pyridin-1-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[8-(6-fluoro-3-pyridinyl)-2-oxo-[1]benzofuro[3,2-b]pyridin-1-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-n2c(=O)ccc3oc4ccc(-c5ccc(F)nc5)cc4c32)c1.
What is the InChIKey of N-[3-[8-(6-fluoro-3-pyridinyl)-2-oxo-[1]benzofuro[3,2-b]pyridin-1-yl]phenyl]prop-2-enamide?
The InChIKey is UEECPQPAHKVRRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16FN3O3/c1-2-23(30)28-17-4-3-5-18(13-17)29-24(31)11-9-21-25(29)19-12-15(6-8-20(19)32-21)16-7-10-22(26)27-14-16/h2-14H,1H2,(H,28,30).
What are the key properties of N-[3-[8-(6-fluoro-3-pyridinyl)-2-oxo-[1]benzofuro[3,2-b]pyridin-1-yl]phenyl]prop-2-enamide?
N-[3-[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-[3-[8-(6-fluoro-3-pyridinyl)-2-oxo-[1]benzofuro[3,2-b]pyridin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 155559215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).