6-bromo-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-N-spiro[3.3]heptan-2-yl-1,8-naphthyridine-3-carboxamide

C23H21BrFN3O3 — CID 166831289

IUPAC6-bromo-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-N-spiro[3.3]heptan-2-yl-1,8-naphthyridine-3-carboxamide
SMILESO=C(NC1CC2(CCC2)C1)c1c(O)c2cc(Br)cnc2n(Cc2ccc(F)cc2)c1=O
InChIInChI=1S/C23H21BrFN3O3/c24-14-8-17-19(29)18(21(30)27-16-9-23(10-16)6-1-7-23)22(31)28(20(17)26-11-14)12-13-2-4-15(25)5-3-13/h2-5,8,11,16,29H,1,6-7,9-10,12H2,(H,27,30)
InChIKeyIAOWQMYJORBTTJ-UHFFFAOYSA-N
MW486.34 g/mol
LogP4.11
Rot. Bonds4

About 6-bromo-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-N-spiro[3.3]heptan-2-yl-1,8-naphthyridine-3-carboxamide

6-bromo-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-N-spiro[3.3]heptan-2-yl-1,8-naphthyridine-3-carboxamide (PubChem CID 166831289) has the molecular formula C23H21BrFN3O3 and a molecular weight of 486.34 g/mol. Its IUPAC name is 6-bromo-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-N-spiro[3.3]heptan-2-yl-1,8-naphthyridine-3-carboxamide.

Molecular Properties

Compound Name6-bromo-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-N-spiro[3.3]heptan-2-yl-1,8-naphthyridine-3-carboxamide
PubChem CID166831289
Molecular FormulaC23H21BrFN3O3
Molecular Weight486.34 g/mol
Exact Mass485.08
IUPAC Name6-bromo-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-N-spiro[3.3]heptan-2-yl-1,8-naphthyridine-3-carboxamide
SMILESO=C(NC1CC2(CCC2)C1)c1c(O)c2cc(Br)cnc2n(Cc2ccc(F)cc2)c1=O
InChIInChI=1S/C23H21BrFN3O3/c24-14-8-17-19(29)18(21(30)27-16-9-23(10-16)6-1-7-23)22(31)28(20(17)26-11-14)12-13-2-4-15(25)5-3-13/h2-5,8,11,16,29H,1,6-7,9-10,12H2,(H,27,30)
InChIKeyIAOWQMYJORBTTJ-UHFFFAOYSA-N
XLogP4.11
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.34
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-N-spiro[3.3]heptan-2-yl-1,8-naphthyridine-3-carboxamide?
The IUPAC name of 6-bromo-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-N-spiro[3.3]heptan-2-yl-1,8-naphthyridine-3-carboxamide (CID 166831289) is 6-bromo-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-N-spiro[3.3]heptan-2-yl-1,8-naphthyridine-3-carboxamide.
What is the SMILES notation for 6-bromo-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-N-spiro[3.3]heptan-2-yl-1,8-naphthyridine-3-carboxamide?
The canonical SMILES for 6-bromo-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-N-spiro[3.3]heptan-2-yl-1,8-naphthyridine-3-carboxamide is O=C(NC1CC2(CCC2)C1)c1c(O)c2cc(Br)cnc2n(Cc2ccc(F)cc2)c1=O.
What is the InChIKey of 6-bromo-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-N-spiro[3.3]heptan-2-yl-1,8-naphthyridine-3-carboxamide?
The InChIKey is IAOWQMYJORBTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrFN3O3/c24-14-8-17-19(29)18(21(30)27-16-9-23(10-16)6-1-7-23)22(31)28(20(17)26-11-14)12-13-2-4-15(25)5-3-13/h2-5,8,11,16,29H,1,6-7,9-10,12H2,(H,27,30).
What are the key properties of 6-bromo-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-N-spiro[3.3]heptan-2-yl-1,8-naphthyridine-3-carboxamide?
6-bromo-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-N-spiro[3.3]heptan-2-yl-1,8-naphthyridine-3-carboxamide has a molecular weight of 486.34 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-N-spiro[3.3]heptan-2-yl-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 166831289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).