[1-[3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]boronic acid

C16H18BN3O4 — CID 78127681

IUPAC[1-[3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]boronic acid
SMILESO=C1CCc2cc(C=CC(=O)N3CC=C(B(O)O)CC3)cnc2N1
InChIInChI=1S/C16H18BN3O4/c21-14-3-2-12-9-11(10-18-16(12)19-14)1-4-15(22)20-7-5-13(6-8-20)17(23)24/h1,4-5,9-10,23-24H,2-3,6-8H2,(H,18,19,21)
InChIKeyNKMBUVMPXYBFDK-UHFFFAOYSA-N
MW327.15 g/mol
LogP0.15
Rot. Bonds3

About [1-[3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]boronic acid

[1-[3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]boronic acid (PubChem CID 78127681) has the molecular formula C16H18BN3O4 and a molecular weight of 327.15 g/mol. Its IUPAC name is [1-[3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]boronic acid.

Molecular Properties

Compound Name[1-[3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]boronic acid
PubChem CID78127681
Molecular FormulaC16H18BN3O4
Molecular Weight327.15 g/mol
Exact Mass327.14
IUPAC Name[1-[3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]boronic acid
SMILESO=C1CCc2cc(C=CC(=O)N3CC=C(B(O)O)CC3)cnc2N1
InChIInChI=1S/C16H18BN3O4/c21-14-3-2-12-9-11(10-18-16(12)19-14)1-4-15(22)20-7-5-13(6-8-20)17(23)24/h1,4-5,9-10,23-24H,2-3,6-8H2,(H,18,19,21)
InChIKeyNKMBUVMPXYBFDK-UHFFFAOYSA-N
XLogP0.15
TPSA102.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.15
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [1-[3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-[3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]boronic acid?
The IUPAC name of [1-[3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]boronic acid (CID 78127681) is [1-[3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]boronic acid.
What is the SMILES notation for [1-[3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]boronic acid?
The canonical SMILES for [1-[3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]boronic acid is O=C1CCc2cc(C=CC(=O)N3CC=C(B(O)O)CC3)cnc2N1.
What is the InChIKey of [1-[3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]boronic acid?
The InChIKey is NKMBUVMPXYBFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BN3O4/c21-14-3-2-12-9-11(10-18-16(12)19-14)1-4-15(22)20-7-5-13(6-8-20)17(23)24/h1,4-5,9-10,23-24H,2-3,6-8H2,(H,18,19,21).
What are the key properties of [1-[3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]boronic acid?
[1-[3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]boronic acid has a molecular weight of 327.15 g/mol, XLogP of 0.15, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]boronic acid is sourced from PubChem (CID 78127681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).