1'-([1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one

C20H19N5O3 — CID 154844410

IUPAC1'-([1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one
SMILESO=C1NCC2(CCN(C(=O)c3ccc4nncn4c3)CC2)Oc2ccccc21
InChIInChI=1S/C20H19N5O3/c26-18-15-3-1-2-4-16(15)28-20(12-21-18)7-9-24(10-8-20)19(27)14-5-6-17-23-22-13-25(17)11-14/h1-6,11,13H,7-10,12H2,(H,21,26)
InChIKeyJKCABBUJFHYLDA-UHFFFAOYSA-N
MW377.40 g/mol
LogP1.53
Rot. Bonds1

About 1'-([1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one

1'-([1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one (PubChem CID 154844410) has the molecular formula C20H19N5O3 and a molecular weight of 377.40 g/mol. Its IUPAC name is 1'-([1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one.

Molecular Properties

Compound Name1'-([1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one
PubChem CID154844410
Molecular FormulaC20H19N5O3
Molecular Weight377.40 g/mol
Exact Mass377.15
IUPAC Name1'-([1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one
SMILESO=C1NCC2(CCN(C(=O)c3ccc4nncn4c3)CC2)Oc2ccccc21
InChIInChI=1S/C20H19N5O3/c26-18-15-3-1-2-4-16(15)28-20(12-21-18)7-9-24(10-8-20)19(27)14-5-6-17-23-22-13-25(17)11-14/h1-6,11,13H,7-10,12H2,(H,21,26)
InChIKeyJKCABBUJFHYLDA-UHFFFAOYSA-N
XLogP1.53
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1'-([1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one with MolForge

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Related Compounds

piperidin-1-yl([1,2,4]triazolo[4,3-a]pyridin-6-yl)methanone
CID 97211491
spiro[3,4-dihydro-1,4-benzoxazepine-2,1'-cyclobutane]-5-one
CID 126827517
1'-(1-methyl-5-oxopyrrolidine-3-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one
CID 110233864
N-[(4R)-spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 97083335
1'-ethylsulfonylspiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one
CID 92587685
(2R)-1'-acetylspiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one
CID 92549161
1'-[2-(2-chloro-4-fluorophenyl)acetyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one
CID 46962480
1'-(1,2-oxazol-5-ylmethyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one
CID 154770470
1'-(1-methyl-6-oxopyridine-3-carbonyl)spiro[3H-chromene-2,4'-azepane]-4-one
CID 164691166
5-oxo-N-(1,1,1-trifluoro-3-phenylpropan-2-yl)spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-carboxamide
CID 154877689
(4-amino-3,3-dimethylpiperidin-1-yl)-([1,2,4]triazolo[4,3-a]pyridin-6-yl)methanone
CID 120816284
1'-[(2-methylpyrazol-3-yl)methyl]spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one
CID 134788591

Frequently Asked Questions

What is the IUPAC name of 1'-([1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one?
The IUPAC name of 1'-([1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one (CID 154844410) is 1'-([1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one.
What is the SMILES notation for 1'-([1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one?
The canonical SMILES for 1'-([1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one is O=C1NCC2(CCN(C(=O)c3ccc4nncn4c3)CC2)Oc2ccccc21.
What is the InChIKey of 1'-([1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one?
The InChIKey is JKCABBUJFHYLDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O3/c26-18-15-3-1-2-4-16(15)28-20(12-21-18)7-9-24(10-8-20)19(27)14-5-6-17-23-22-13-25(17)11-14/h1-6,11,13H,7-10,12H2,(H,21,26).
What are the key properties of 1'-([1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one?
1'-([1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one has a molecular weight of 377.40 g/mol, XLogP of 1.53, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-([1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,4'-piperidine]-5-one is sourced from PubChem (CID 154844410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).