6-bromo-3,4-dihydro-1H-1,8-naphthyridin-2-one;6-bromo-1,2,3,4-tetrahydro-1,8-naphthyridine;pyridin-3-ylboronic acid;6-pyridin-3-yl-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-pyridin-3-yl-1,2,3,4-tetrahydro-1,8-naphthyridine

C48H49BBr2N12O4 — CID 162150617

About 6-bromo-3,4-dihydro-1H-1,8-naphthyridin-2-one;6-bromo-1,2,3,4-tetrahydro-1,8-naphthyridine;pyridin-3-ylboronic acid;6-pyridin-3-yl-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-pyridin-3-yl-1,2,3,4-tetrahydro-1,8-naphthyridine

6-bromo-3,4-dihydro-1H-1,8-naphthyridin-2-one;6-bromo-1,2,3,4-tetrahydro-1,8-naphthyridine;pyridin-3-ylboronic acid;6-pyridin-3-yl-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-pyridin-3-yl-1,2,3,4-tetrahydro-1,8-naphthyridine (PubChem CID 162150617) has the molecular formula C48H49BBr2N12O4 and a molecular weight of 1028.62 g/mol. Its IUPAC name is 6-bromo-3,4-dihydro-1H-1,8-naphthyridin-2-one;6-bromo-1,2,3,4-tetrahydro-1,8-naphthyridine;pyridin-3-ylboronic acid;6-pyridin-3-yl-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-pyridin-3-yl-1,2,3,4-tetrahydro-1,8-naphthyridine.

Molecular Properties

• Compound Name: 6-bromo-3,4-dihydro-1H-1,8-naphthyridin-2-one;6-bromo-1,2,3,4-tetrahydro-1,8-naphthyridine;pyridin-3-ylboronic acid;6-pyridin-3-yl-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-pyridin-3-yl-1,2,3,4-tetrahydro-1,8-naphthyridine
• PubChem CID: 162150617
• Molecular Formula: C48H49BBr2N12O4
• Molecular Weight: 1028.62 g/mol
• Exact Mass: 1026.25
• IUPAC Name: 6-bromo-3,4-dihydro-1H-1,8-naphthyridin-2-one;6-bromo-1,2,3,4-tetrahydro-1,8-naphthyridine;pyridin-3-ylboronic acid;6-pyridin-3-yl-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-pyridin-3-yl-1,2,3,4-tetrahydro-1,8-naphthyridine
• SMILES: Brc1cnc2c(c1)CCCN2.NC(=O)N1CCCc2cc(-c3cccnc3)cnc21.O=C1CCc2cc(Br)cnc2N1.OB(O)c1cccnc1.c1cncc(-c2cnc3c(c2)CCCN3)c1
• InChI: InChI=1S/C14H14N4O.C13H13N3.C8H7BrN2O.C8H9BrN2.C5H6BNO2/c15-14(19)18-6-2-4-10-7-12(9-17-13(10)18)11-3-1-5-16-8-11;1-4-11(8-14-5-1)12-7-10-3-2-6-15-13(10)16-9-12;9-6-3-5-1-2-7(12)11-8(5)10-4-6;9-7-4-6-2-1-3-10-8(6)11-5-7;8-6(9)5-2-1-3-7-4-5/h1,3,5,7-9H,2,4,6H2,(H2,15,19);1,4-5,7-9H,2-3,6H2,(H,15,16);3-4H,1-2H2,(H,10,11,12);4-5H,1-3H2,(H,10,11);1-4,8-9H
• InChIKey: ZLDSEZUNVIFNKI-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 230.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 3
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1028.62
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3,4-dihydro-1H-1,8-naphthyridin-2-one;6-bromo-1,2,3,4-tetrahydro-1,8-naphthyridine;pyridin-3-ylboronic acid;6-pyridin-3-yl-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-pyridin-3-yl-1,2,3,4-tetrahydro-1,8-naphthyridine?

The IUPAC name of 6-bromo-3,4-dihydro-1H-1,8-naphthyridin-2-one;6-bromo-1,2,3,4-tetrahydro-1,8-naphthyridine;pyridin-3-ylboronic acid;6-pyridin-3-yl-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-pyridin-3-yl-1,2,3,4-tetrahydro-1,8-naphthyridine (CID 162150617) is 6-bromo-3,4-dihydro-1H-1,8-naphthyridin-2-one;6-bromo-1,2,3,4-tetrahydro-1,8-naphthyridine;pyridin-3-ylboronic acid;6-pyridin-3-yl-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-pyridin-3-yl-1,2,3,4-tetrahydro-1,8-naphthyridine.

What is the SMILES notation for 6-bromo-3,4-dihydro-1H-1,8-naphthyridin-2-one;6-bromo-1,2,3,4-tetrahydro-1,8-naphthyridine;pyridin-3-ylboronic acid;6-pyridin-3-yl-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-pyridin-3-yl-1,2,3,4-tetrahydro-1,8-naphthyridine?

The canonical SMILES for 6-bromo-3,4-dihydro-1H-1,8-naphthyridin-2-one;6-bromo-1,2,3,4-tetrahydro-1,8-naphthyridine;pyridin-3-ylboronic acid;6-pyridin-3-yl-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-pyridin-3-yl-1,2,3,4-tetrahydro-1,8-naphthyridine is Brc1cnc2c(c1)CCCN2.NC(=O)N1CCCc2cc(-c3cccnc3)cnc21.O=C1CCc2cc(Br)cnc2N1.OB(O)c1cccnc1.c1cncc(-c2cnc3c(c2)CCCN3)c1.

What is the InChIKey of 6-bromo-3,4-dihydro-1H-1,8-naphthyridin-2-one;6-bromo-1,2,3,4-tetrahydro-1,8-naphthyridine;pyridin-3-ylboronic acid;6-pyridin-3-yl-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-pyridin-3-yl-1,2,3,4-tetrahydro-1,8-naphthyridine?

The InChIKey is ZLDSEZUNVIFNKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O.C13H13N3.C8H7BrN2O.C8H9BrN2.C5H6BNO2/c15-14(19)18-6-2-4-10-7-12(9-17-13(10)18)11-3-1-5-16-8-11;1-4-11(8-14-5-1)12-7-10-3-2-6-15-13(10)16-9-12;9-6-3-5-1-2-7(12)11-8(5)10-4-6;9-7-4-6-2-1-3-10-8(6)11-5-7;8-6(9)5-2-1-3-7-4-5/h1,3,5,7-9H,2,4,6H2,(H2,15,19);1,4-5,7-9H,2-3,6H2,(H,15,16);3-4H,1-2H2,(H,10,11,12);4-5H,1-3H2,(H,10,11);1-4,8-9H.

What are the key properties of 6-bromo-3,4-dihydro-1H-1,8-naphthyridin-2-one;6-bromo-1,2,3,4-tetrahydro-1,8-naphthyridine;pyridin-3-ylboronic acid;6-pyridin-3-yl-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-pyridin-3-yl-1,2,3,4-tetrahydro-1,8-naphthyridine?

6-bromo-3,4-dihydro-1H-1,8-naphthyridin-2-one;6-bromo-1,2,3,4-tetrahydro-1,8-naphthyridine;pyridin-3-ylboronic acid;6-pyridin-3-yl-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-pyridin-3-yl-1,2,3,4-tetrahydro-1,8-naphthyridine has a molecular weight of 1028.62 g/mol, XLogP of 7.17, 3 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3,4-dihydro-1H-1,8-naphthyridin-2-one;6-bromo-1,2,3,4-tetrahydro-1,8-naphthyridine;pyridin-3-ylboronic acid;6-pyridin-3-yl-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide;6-pyridin-3-yl-1,2,3,4-tetrahydro-1,8-naphthyridine is sourced from PubChem (CID 162150617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).