1-[1'-(2-aminopyridine-4-carbonyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl]ethanone

C21H24N4O3 — CID 134789121

IUPAC1-[1'-(2-aminopyridine-4-carbonyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl]ethanone
SMILESCC(=O)N1Cc2ccccc2OC2(CCN(C(=O)c3ccnc(N)c3)CC2)C1
InChIInChI=1S/C21H24N4O3/c1-15(26)25-13-17-4-2-3-5-18(17)28-21(14-25)7-10-24(11-8-21)20(27)16-6-9-23-19(22)12-16/h2-6,9,12H,7-8,10-11,13-14H2,1H3,(H2,22,23)
InChIKeyJTNPHSJCQPYQTH-UHFFFAOYSA-N
MW380.45 g/mol
LogP2.08
Rot. Bonds1

About 1-[1'-(2-aminopyridine-4-carbonyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl]ethanone

1-[1'-(2-aminopyridine-4-carbonyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl]ethanone (PubChem CID 134789121) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is 1-[1'-(2-aminopyridine-4-carbonyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl]ethanone.

Molecular Properties

Compound Name1-[1'-(2-aminopyridine-4-carbonyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl]ethanone
PubChem CID134789121
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Name1-[1'-(2-aminopyridine-4-carbonyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl]ethanone
SMILESCC(=O)N1Cc2ccccc2OC2(CCN(C(=O)c3ccnc(N)c3)CC2)C1
InChIInChI=1S/C21H24N4O3/c1-15(26)25-13-17-4-2-3-5-18(17)28-21(14-25)7-10-24(11-8-21)20(27)16-6-9-23-19(22)12-16/h2-6,9,12H,7-8,10-11,13-14H2,1H3,(H2,22,23)
InChIKeyJTNPHSJCQPYQTH-UHFFFAOYSA-N
XLogP2.08
TPSA88.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)-3-methoxypropan-1-one
CID 95853985
1-[1'-(oxane-4-carbonyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl]ethanone
CID 95853993
1-[4-(1-methylpiperidine-4-carbonyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl]ethanone
CID 134788094
(2-methylpyrazol-3-yl)-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)methanone
CID 91919632
1-[(2S)-1'-(5-methylpyrazine-2-carbonyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-4-yl]ethanone
CID 51587167
N-(4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)-N-methylacetamide
CID 92550106
(5-methylpyrazin-2-yl)-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)methanone
CID 91919615
(3,4-dimethylphenyl)-spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-ylmethanone
CID 90565592
(2-amino-4-pyridinyl)-spiro[2,4-dihydro-1H-isoquinoline-3,4'-piperidine]-1'-ylmethanone
CID 156532889
(2-amino-4-pyridinyl)-(8-azaspiro[4.5]decan-8-yl)methanone
CID 63161919
1-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)propan-1-one
CID 91919626
(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)-(1-phenylcyclopropyl)methanone
CID 91919622

Frequently Asked Questions

What is the IUPAC name of 1-[1'-(2-aminopyridine-4-carbonyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl]ethanone?
The IUPAC name of 1-[1'-(2-aminopyridine-4-carbonyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl]ethanone (CID 134789121) is 1-[1'-(2-aminopyridine-4-carbonyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl]ethanone.
What is the SMILES notation for 1-[1'-(2-aminopyridine-4-carbonyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl]ethanone?
The canonical SMILES for 1-[1'-(2-aminopyridine-4-carbonyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl]ethanone is CC(=O)N1Cc2ccccc2OC2(CCN(C(=O)c3ccnc(N)c3)CC2)C1.
What is the InChIKey of 1-[1'-(2-aminopyridine-4-carbonyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl]ethanone?
The InChIKey is JTNPHSJCQPYQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-15(26)25-13-17-4-2-3-5-18(17)28-21(14-25)7-10-24(11-8-21)20(27)16-6-9-23-19(22)12-16/h2-6,9,12H,7-8,10-11,13-14H2,1H3,(H2,22,23).
What are the key properties of 1-[1'-(2-aminopyridine-4-carbonyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl]ethanone?
1-[1'-(2-aminopyridine-4-carbonyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl]ethanone has a molecular weight of 380.45 g/mol, XLogP of 2.08, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1'-(2-aminopyridine-4-carbonyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl]ethanone is sourced from PubChem (CID 134789121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).