6-bromo-1'-(1H-indazole-5-carbonyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one

C20H17BrN4O3 — CID 59144490

IUPAC6-bromo-1'-(1H-indazole-5-carbonyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
SMILESO=C1NC2(CCN(C(=O)c3ccc4[nH]ncc4c3)CC2)Oc2ccc(Br)cc21
InChIInChI=1S/C20H17BrN4O3/c21-14-2-4-17-15(10-14)18(26)23-20(28-17)5-7-25(8-6-20)19(27)12-1-3-16-13(9-12)11-22-24-16/h1-4,9-11H,5-8H2,(H,22,24)(H,23,26)
InChIKeyKLFHYMWSVXHAFW-UHFFFAOYSA-N
MW441.29 g/mol
LogP3.08
Rot. Bonds1

About 6-bromo-1'-(1H-indazole-5-carbonyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one

6-bromo-1'-(1H-indazole-5-carbonyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one (PubChem CID 59144490) has the molecular formula C20H17BrN4O3 and a molecular weight of 441.29 g/mol. Its IUPAC name is 6-bromo-1'-(1H-indazole-5-carbonyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name6-bromo-1'-(1H-indazole-5-carbonyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
PubChem CID59144490
Molecular FormulaC20H17BrN4O3
Molecular Weight441.29 g/mol
Exact Mass440.05
IUPAC Name6-bromo-1'-(1H-indazole-5-carbonyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
SMILESO=C1NC2(CCN(C(=O)c3ccc4[nH]ncc4c3)CC2)Oc2ccc(Br)cc21
InChIInChI=1S/C20H17BrN4O3/c21-14-2-4-17-15(10-14)18(26)23-20(28-17)5-7-25(8-6-20)19(27)12-1-3-16-13(9-12)11-22-24-16/h1-4,9-11H,5-8H2,(H,22,24)(H,23,26)
InChIKeyKLFHYMWSVXHAFW-UHFFFAOYSA-N
XLogP3.08
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.29
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1'-(1H-indazole-5-carbonyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one?
The IUPAC name of 6-bromo-1'-(1H-indazole-5-carbonyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one (CID 59144490) is 6-bromo-1'-(1H-indazole-5-carbonyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one.
What is the SMILES notation for 6-bromo-1'-(1H-indazole-5-carbonyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one?
The canonical SMILES for 6-bromo-1'-(1H-indazole-5-carbonyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one is O=C1NC2(CCN(C(=O)c3ccc4[nH]ncc4c3)CC2)Oc2ccc(Br)cc21.
What is the InChIKey of 6-bromo-1'-(1H-indazole-5-carbonyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one?
The InChIKey is KLFHYMWSVXHAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN4O3/c21-14-2-4-17-15(10-14)18(26)23-20(28-17)5-7-25(8-6-20)19(27)12-1-3-16-13(9-12)11-22-24-16/h1-4,9-11H,5-8H2,(H,22,24)(H,23,26).
What are the key properties of 6-bromo-1'-(1H-indazole-5-carbonyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one?
6-bromo-1'-(1H-indazole-5-carbonyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one has a molecular weight of 441.29 g/mol, XLogP of 3.08, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1'-(1H-indazole-5-carbonyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one is sourced from PubChem (CID 59144490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).