5-bromo-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-6-hydroxy-2-oxo-1,8-naphthyridine-3-carboxamide

C23H22BrClN4O4 — CID 118135966

About 5-bromo-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-6-hydroxy-2-oxo-1,8-naphthyridine-3-carboxamide

5-bromo-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-6-hydroxy-2-oxo-1,8-naphthyridine-3-carboxamide (PubChem CID 118135966) has the molecular formula C23H22BrClN4O4 and a molecular weight of 533.81 g/mol. Its IUPAC name is 5-bromo-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-6-hydroxy-2-oxo-1,8-naphthyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-bromo-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-6-hydroxy-2-oxo-1,8-naphthyridine-3-carboxamide
• PubChem CID: 118135966
• Molecular Formula: C23H22BrClN4O4
• Molecular Weight: 533.81 g/mol
• Exact Mass: 532.05
• IUPAC Name: 5-bromo-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-6-hydroxy-2-oxo-1,8-naphthyridine-3-carboxamide
• SMILES: CC1(C)CN(C(=O)Cn2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cc3c(Br)c(O)cnc32)C1
• InChI: InChI=1S/C23H22BrClN4O4/c1-23(2)11-28(12-23)18(31)10-29-20-15(19(24)17(30)9-26-20)7-16(22(29)33)21(32)27-8-13-3-5-14(25)6-4-13/h3-7,9,30H,8,10-12H2,1-2H3,(H,27,32)
• InChIKey: OGJLZBGRUACZJW-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 104.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.81
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-6-hydroxy-2-oxo-1,8-naphthyridine-3-carboxamide?

The IUPAC name of 5-bromo-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-6-hydroxy-2-oxo-1,8-naphthyridine-3-carboxamide (CID 118135966) is 5-bromo-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-6-hydroxy-2-oxo-1,8-naphthyridine-3-carboxamide.

What is the SMILES notation for 5-bromo-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-6-hydroxy-2-oxo-1,8-naphthyridine-3-carboxamide?

The canonical SMILES for 5-bromo-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-6-hydroxy-2-oxo-1,8-naphthyridine-3-carboxamide is CC1(C)CN(C(=O)Cn2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cc3c(Br)c(O)cnc32)C1.

What is the InChIKey of 5-bromo-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-6-hydroxy-2-oxo-1,8-naphthyridine-3-carboxamide?

The InChIKey is OGJLZBGRUACZJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrClN4O4/c1-23(2)11-28(12-23)18(31)10-29-20-15(19(24)17(30)9-26-20)7-16(22(29)33)21(32)27-8-13-3-5-14(25)6-4-13/h3-7,9,30H,8,10-12H2,1-2H3,(H,27,32).

What are the key properties of 5-bromo-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-6-hydroxy-2-oxo-1,8-naphthyridine-3-carboxamide?

5-bromo-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-6-hydroxy-2-oxo-1,8-naphthyridine-3-carboxamide has a molecular weight of 533.81 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-[(4-chlorophenyl)methyl]-1-[2-(3,3-dimethylazetidin-1-yl)-2-oxoethyl]-6-hydroxy-2-oxo-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 118135966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).