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

C21H24N4O3 — CID 51587167

IUPAC1-[(2S)-1'-(5-methylpyrazine-2-carbonyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-4-yl]ethanone
SMILESCC(=O)N1Cc2ccccc2O[C@@]2(CCCN(C(=O)c3cnc(C)cn3)C2)C1
InChIInChI=1S/C21H24N4O3/c1-15-10-23-18(11-22-15)20(27)24-9-5-8-21(13-24)14-25(16(2)26)12-17-6-3-4-7-19(17)28-21/h3-4,6-7,10-11H,5,8-9,12-14H2,1-2H3/t21-/m1/s1
InChIKeyPGRYNHXUEOBTPN-OAQYLSRUSA-N
MW380.45 g/mol
LogP2.20
Rot. Bonds1

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

1-[(2S)-1'-(5-methylpyrazine-2-carbonyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-4-yl]ethanone (PubChem CID 51587167) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is 1-[(2S)-1'-(5-methylpyrazine-2-carbonyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-4-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-1'-(5-methylpyrazine-2-carbonyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-4-yl]ethanone
PubChem CID51587167
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Name1-[(2S)-1'-(5-methylpyrazine-2-carbonyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-4-yl]ethanone
SMILESCC(=O)N1Cc2ccccc2O[C@@]2(CCCN(C(=O)c3cnc(C)cn3)C2)C1
InChIInChI=1S/C21H24N4O3/c1-15-10-23-18(11-22-15)20(27)24-9-5-8-21(13-24)14-25(16(2)26)12-17-6-3-4-7-19(17)28-21/h3-4,6-7,10-11H,5,8-9,12-14H2,1-2H3/t21-/m1/s1
InChIKeyPGRYNHXUEOBTPN-OAQYLSRUSA-N
XLogP2.20
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[8-methoxy-1'-(5-methylpyrazine-2-carbonyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-4-yl]ethanone
CID 46966298
(5-methylpyrazin-2-yl)-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)methanone
CID 91919615
1-(4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-1'-yl)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-1-one
CID 110213552
(5-methylpyrazin-2-yl)-[(3R,5R)-3-(pyridin-2-ylamino)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone
CID 97489283
(3,3-diphenylpiperidin-1-yl)-(5-methylpyrazin-2-yl)methanone
CID 72872127
1-[1'-(4-chlorophenyl)sulfonylspiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-4-yl]ethanone
CID 110213539
1-[(2S)-4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-1'-yl]-2-[[(3R)-1,1-dioxothiolan-3-yl]amino]ethanone
CID 92550062
1-[1'-(2-aminopyridine-4-carbonyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl]ethanone
CID 134789121
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
N-(4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-cyclohexane]-1'-yl)-N-methylacetamide
CID 92550106
1-(4-acetylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)-3-methoxypropan-1-one
CID 95853985

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1'-(5-methylpyrazine-2-carbonyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-4-yl]ethanone?
The IUPAC name of 1-[(2S)-1'-(5-methylpyrazine-2-carbonyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-4-yl]ethanone (CID 51587167) is 1-[(2S)-1'-(5-methylpyrazine-2-carbonyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-4-yl]ethanone.
What is the SMILES notation for 1-[(2S)-1'-(5-methylpyrazine-2-carbonyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-4-yl]ethanone?
The canonical SMILES for 1-[(2S)-1'-(5-methylpyrazine-2-carbonyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-4-yl]ethanone is CC(=O)N1Cc2ccccc2O[C@@]2(CCCN(C(=O)c3cnc(C)cn3)C2)C1.
What is the InChIKey of 1-[(2S)-1'-(5-methylpyrazine-2-carbonyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-4-yl]ethanone?
The InChIKey is PGRYNHXUEOBTPN-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-15-10-23-18(11-22-15)20(27)24-9-5-8-21(13-24)14-25(16(2)26)12-17-6-3-4-7-19(17)28-21/h3-4,6-7,10-11H,5,8-9,12-14H2,1-2H3/t21-/m1/s1.
What are the key properties of 1-[(2S)-1'-(5-methylpyrazine-2-carbonyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-4-yl]ethanone?
1-[(2S)-1'-(5-methylpyrazine-2-carbonyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-4-yl]ethanone has a molecular weight of 380.45 g/mol, XLogP of 2.20, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1'-(5-methylpyrazine-2-carbonyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-4-yl]ethanone is sourced from PubChem (CID 51587167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).