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

C20H17BrN4O3 — CID 90814022

IUPAC6-bromo-3-(1H-indazole-5-carbonyl)spiro[1,3-benzoxazine-2,4'-piperidine]-4-one
SMILESO=C(c1ccc2[nH]ncc2c1)N1C(=O)c2cc(Br)ccc2OC12CCNCC2
InChIInChI=1S/C20H17BrN4O3/c21-14-2-4-17-15(10-14)19(27)25(20(28-17)5-7-22-8-6-20)18(26)12-1-3-16-13(9-12)11-23-24-16/h1-4,9-11,22H,5-8H2,(H,23,24)
InChIKeyFPAWCYRYWYWMRD-UHFFFAOYSA-N
MW441.29 g/mol
LogP3.08
Rot. Bonds1

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

6-bromo-3-(1H-indazole-5-carbonyl)spiro[1,3-benzoxazine-2,4'-piperidine]-4-one (PubChem CID 90814022) has the molecular formula C20H17BrN4O3 and a molecular weight of 441.29 g/mol. Its IUPAC name is 6-bromo-3-(1H-indazole-5-carbonyl)spiro[1,3-benzoxazine-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name6-bromo-3-(1H-indazole-5-carbonyl)spiro[1,3-benzoxazine-2,4'-piperidine]-4-one
PubChem CID90814022
Molecular FormulaC20H17BrN4O3
Molecular Weight441.29 g/mol
Exact Mass440.05
IUPAC Name6-bromo-3-(1H-indazole-5-carbonyl)spiro[1,3-benzoxazine-2,4'-piperidine]-4-one
SMILESO=C(c1ccc2[nH]ncc2c1)N1C(=O)c2cc(Br)ccc2OC12CCNCC2
InChIInChI=1S/C20H17BrN4O3/c21-14-2-4-17-15(10-14)19(27)25(20(28-17)5-7-22-8-6-20)18(26)12-1-3-16-13(9-12)11-23-24-16/h1-4,9-11,22H,5-8H2,(H,23,24)
InChIKeyFPAWCYRYWYWMRD-UHFFFAOYSA-N
XLogP3.08
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
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 ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (4S)-6-bromo-4-(1H-indazole-7-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 137386090
propyl (4S)-6-bromo-4-(1H-indazole-7-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 137386139
methyl (4S)-6-bromo-4-(1H-indazole-7-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 142509516
ethyl (4S)-6-bromo-4-(1H-indazole-7-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 142509579
ethyl (4S)-6-bromo-4-(1H-indazole-4-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 142509586
propan-2-yl (4S)-6-bromo-4-(1H-indazole-7-carbonylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 142509588
1'-(7-methyl-1H-indazole-5-carbonyl)-6-(1H-pyrazol-4-yl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 46884754
1'-(7-methyl-1H-indazole-5-carbonyl)-6-(1H-pyrazol-5-yl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 46884797
1'-(7-methyl-1H-indazole-5-carbonyl)-6-(5-methyl-1H-pyrazol-3-yl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 46884799
1'-(1H-indazole-5-carbonyl)-6-methylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 73350749
1'-(1H-indazole-5-carbonyl)-6-(trifluoromethoxy)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
CID 59144575
N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-pyridazin-4-yl-1H-indazole-5-carboxamide
CID 70652912

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(1H-indazole-5-carbonyl)spiro[1,3-benzoxazine-2,4'-piperidine]-4-one?
The IUPAC name of 6-bromo-3-(1H-indazole-5-carbonyl)spiro[1,3-benzoxazine-2,4'-piperidine]-4-one (CID 90814022) is 6-bromo-3-(1H-indazole-5-carbonyl)spiro[1,3-benzoxazine-2,4'-piperidine]-4-one.
What is the SMILES notation for 6-bromo-3-(1H-indazole-5-carbonyl)spiro[1,3-benzoxazine-2,4'-piperidine]-4-one?
The canonical SMILES for 6-bromo-3-(1H-indazole-5-carbonyl)spiro[1,3-benzoxazine-2,4'-piperidine]-4-one is O=C(c1ccc2[nH]ncc2c1)N1C(=O)c2cc(Br)ccc2OC12CCNCC2.
What is the InChIKey of 6-bromo-3-(1H-indazole-5-carbonyl)spiro[1,3-benzoxazine-2,4'-piperidine]-4-one?
The InChIKey is FPAWCYRYWYWMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN4O3/c21-14-2-4-17-15(10-14)19(27)25(20(28-17)5-7-22-8-6-20)18(26)12-1-3-16-13(9-12)11-23-24-16/h1-4,9-11,22H,5-8H2,(H,23,24).
What are the key properties of 6-bromo-3-(1H-indazole-5-carbonyl)spiro[1,3-benzoxazine-2,4'-piperidine]-4-one?
6-bromo-3-(1H-indazole-5-carbonyl)spiro[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 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(1H-indazole-5-carbonyl)spiro[1,3-benzoxazine-2,4'-piperidine]-4-one is sourced from PubChem (CID 90814022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).