cyclopentyl-[4-(6-methylpyrimidin-4-yl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl]methanone

C24H30N4O2 — CID 136575526

IUPACcyclopentyl-[4-(6-methylpyrimidin-4-yl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl]methanone
SMILESCc1cc(N2Cc3ccccc3OC3(CCN(C(=O)C4CCCC4)CC3)C2)ncn1
InChIInChI=1S/C24H30N4O2/c1-18-14-22(26-17-25-18)28-15-20-8-4-5-9-21(20)30-24(16-28)10-12-27(13-11-24)23(29)19-6-2-3-7-19/h4-5,8-9,14,17,19H,2-3,6-7,10-13,15-16H2,1H3
InChIKeySSCZNIYEUJERNO-UHFFFAOYSA-N
MW406.53 g/mol
LogP3.74
Rot. Bonds2

About cyclopentyl-[4-(6-methylpyrimidin-4-yl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl]methanone

cyclopentyl-[4-(6-methylpyrimidin-4-yl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl]methanone (PubChem CID 136575526) has the molecular formula C24H30N4O2 and a molecular weight of 406.53 g/mol. Its IUPAC name is cyclopentyl-[4-(6-methylpyrimidin-4-yl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl]methanone.

Molecular Properties

Compound Namecyclopentyl-[4-(6-methylpyrimidin-4-yl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl]methanone
PubChem CID136575526
Molecular FormulaC24H30N4O2
Molecular Weight406.53 g/mol
Exact Mass406.24
IUPAC Namecyclopentyl-[4-(6-methylpyrimidin-4-yl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl]methanone
SMILESCc1cc(N2Cc3ccccc3OC3(CCN(C(=O)C4CCCC4)CC3)C2)ncn1
InChIInChI=1S/C24H30N4O2/c1-18-14-22(26-17-25-18)28-15-20-8-4-5-9-21(20)30-24(16-28)10-12-27(13-11-24)23(29)19-6-2-3-7-19/h4-5,8-9,14,17,19H,2-3,6-7,10-13,15-16H2,1H3
InChIKeySSCZNIYEUJERNO-UHFFFAOYSA-N
XLogP3.74
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

cyclohexyl(spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl)methanone
CID 90565574
cyclohexyl-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 108755282
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
(4,4-difluoropiperidin-1-yl)-[1-(6-methylpyrimidin-4-yl)pyrrolidin-3-yl]methanone
CID 165434671
cyclobutyl-[2-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 126858119
(5-methylpyrazin-2-yl)-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)methanone
CID 91919615
cyclopentyl-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122343339
(2,4-dimethylpyrimidin-5-yl)-(4-methylsulfonylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl)methanone
CID 92594854
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(6-methylpyrimidin-4-yl)piperidin-4-yl]ethanone
CID 171994054
3,4-dihydro-2H-chromen-3-yl-[4-[(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]methanone
CID 126887564
N-cyclopentyl-4-(6-methylpyrimidin-4-yl)piperazine-1-carboxamide
CID 71795117

Frequently Asked Questions

What is the IUPAC name of cyclopentyl-[4-(6-methylpyrimidin-4-yl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl]methanone?
The IUPAC name of cyclopentyl-[4-(6-methylpyrimidin-4-yl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl]methanone (CID 136575526) is cyclopentyl-[4-(6-methylpyrimidin-4-yl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl]methanone.
What is the SMILES notation for cyclopentyl-[4-(6-methylpyrimidin-4-yl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl]methanone?
The canonical SMILES for cyclopentyl-[4-(6-methylpyrimidin-4-yl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl]methanone is Cc1cc(N2Cc3ccccc3OC3(CCN(C(=O)C4CCCC4)CC3)C2)ncn1.
What is the InChIKey of cyclopentyl-[4-(6-methylpyrimidin-4-yl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl]methanone?
The InChIKey is SSCZNIYEUJERNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2/c1-18-14-22(26-17-25-18)28-15-20-8-4-5-9-21(20)30-24(16-28)10-12-27(13-11-24)23(29)19-6-2-3-7-19/h4-5,8-9,14,17,19H,2-3,6-7,10-13,15-16H2,1H3.
What are the key properties of cyclopentyl-[4-(6-methylpyrimidin-4-yl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl]methanone?
cyclopentyl-[4-(6-methylpyrimidin-4-yl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl]methanone has a molecular weight of 406.53 g/mol, XLogP of 3.74, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl-[4-(6-methylpyrimidin-4-yl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-1'-yl]methanone is sourced from PubChem (CID 136575526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).