1-[8-methoxy-1'-(5-methylpyrazine-2-carbonyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-4-yl]ethanone

C22H26N4O4 — CID 46966298

IUPAC1-[8-methoxy-1'-(5-methylpyrazine-2-carbonyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-4-yl]ethanone
SMILESCOc1ccc2c(c1)OC1(CCCN(C(=O)c3cnc(C)cn3)C1)CN(C(C)=O)C2
InChIInChI=1S/C22H26N4O4/c1-15-10-24-19(11-23-15)21(28)25-8-4-7-22(13-25)14-26(16(2)27)12-17-5-6-18(29-3)9-20(17)30-22/h5-6,9-11H,4,7-8,12-14H2,1-3H3
InChIKeyXODNEADDLFEGFL-UHFFFAOYSA-N
MW410.47 g/mol
LogP2.21
Rot. Bonds2

About 1-[8-methoxy-1'-(5-methylpyrazine-2-carbonyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-4-yl]ethanone

1-[8-methoxy-1'-(5-methylpyrazine-2-carbonyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-4-yl]ethanone (PubChem CID 46966298) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is 1-[8-methoxy-1'-(5-methylpyrazine-2-carbonyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-4-yl]ethanone.

Molecular Properties

Compound Name1-[8-methoxy-1'-(5-methylpyrazine-2-carbonyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-4-yl]ethanone
PubChem CID46966298
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC Name1-[8-methoxy-1'-(5-methylpyrazine-2-carbonyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-4-yl]ethanone
SMILESCOc1ccc2c(c1)OC1(CCCN(C(=O)c3cnc(C)cn3)C1)CN(C(C)=O)C2
InChIInChI=1S/C22H26N4O4/c1-15-10-24-19(11-23-15)21(28)25-8-4-7-22(13-25)14-26(16(2)27)12-17-5-6-18(29-3)9-20(17)30-22/h5-6,9-11H,4,7-8,12-14H2,1-3H3
InChIKeyXODNEADDLFEGFL-UHFFFAOYSA-N
XLogP2.21
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2S)-1'-(5-methylpyrazine-2-carbonyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-4-yl]ethanone
CID 51587167
(5-methylpyrazin-2-yl)-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)methanone
CID 91919615
8-methoxy-2,2-dimethyl-N-(5-methyl-1,3-thiazol-2-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
CID 166238171
N-(2,6-dimethyl-3-pyridinyl)-8-methoxy-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
CID 167801542
(5-methylpyrazin-2-yl)-[(3R,5R)-3-(pyridin-2-ylamino)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone
CID 97489283
8-methoxy-2,2-dimethyl-N-(4-methylpyrimidin-2-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
CID 167841596
(5R)-9-(4-methoxy-2-methylbenzoyl)-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 95723972
(3,3-diphenylpiperidin-1-yl)-(5-methylpyrazin-2-yl)methanone
CID 72872127
8-methoxy-2,2-dimethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
CID 166238172
[(2R)-7-methoxy-1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-azepane]-4-yl]-[(2R)-pyrrolidin-2-yl]methanone
CID 124813535
8-methoxy-2,2-dimethyl-N-(3-methyl-4-pyridinyl)-3,5-dihydro-1,4-benzoxazepine-4-carboxamide
CID 128857558
2-(5-methylpyrazine-2-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103997269

Frequently Asked Questions

What is the IUPAC name of 1-[8-methoxy-1'-(5-methylpyrazine-2-carbonyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-4-yl]ethanone?
The IUPAC name of 1-[8-methoxy-1'-(5-methylpyrazine-2-carbonyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-4-yl]ethanone (CID 46966298) is 1-[8-methoxy-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-[8-methoxy-1'-(5-methylpyrazine-2-carbonyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-4-yl]ethanone?
The canonical SMILES for 1-[8-methoxy-1'-(5-methylpyrazine-2-carbonyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-4-yl]ethanone is COc1ccc2c(c1)OC1(CCCN(C(=O)c3cnc(C)cn3)C1)CN(C(C)=O)C2.
What is the InChIKey of 1-[8-methoxy-1'-(5-methylpyrazine-2-carbonyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-4-yl]ethanone?
The InChIKey is XODNEADDLFEGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4/c1-15-10-24-19(11-23-15)21(28)25-8-4-7-22(13-25)14-26(16(2)27)12-17-5-6-18(29-3)9-20(17)30-22/h5-6,9-11H,4,7-8,12-14H2,1-3H3.
What are the key properties of 1-[8-methoxy-1'-(5-methylpyrazine-2-carbonyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-4-yl]ethanone?
1-[8-methoxy-1'-(5-methylpyrazine-2-carbonyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-4-yl]ethanone has a molecular weight of 410.47 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-methoxy-1'-(5-methylpyrazine-2-carbonyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,3'-piperidine]-4-yl]ethanone is sourced from PubChem (CID 46966298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).