2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)ethanone

C25H30N2O4 — CID 162634148

IUPAC2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)ethanone
SMILESCOc1ccc2c(c1)CCOC21CCN(C(=O)CN2CCOc3ccccc3C2)CC1
InChIInChI=1S/C25H30N2O4/c1-29-21-6-7-22-19(16-21)8-14-31-25(22)9-11-27(12-10-25)24(28)18-26-13-15-30-23-5-3-2-4-20(23)17-26/h2-7,16H,8-15,17-18H2,1H3
InChIKeyVTVAFDHEYGSXSW-UHFFFAOYSA-N
MW422.53 g/mol
LogP2.98
Rot. Bonds3

About 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)ethanone

2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)ethanone (PubChem CID 162634148) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)ethanone.

Molecular Properties

Compound Name2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)ethanone
PubChem CID162634148
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)ethanone
SMILESCOc1ccc2c(c1)CCOC21CCN(C(=O)CN2CCOc3ccccc3C2)CC1
InChIInChI=1S/C25H30N2O4/c1-29-21-6-7-22-19(16-21)8-14-31-25(22)9-11-27(12-10-25)24(28)18-26-13-15-30-23-5-3-2-4-20(23)17-26/h2-7,16H,8-15,17-18H2,1H3
InChIKeyVTVAFDHEYGSXSW-UHFFFAOYSA-N
XLogP2.98
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)ethanone with MolForge

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Related Compounds

3-(benzenesulfonyl)-1-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)propan-1-one
CID 163311531
cyclopentyl-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
CID 135117415
(2-amino-5-hydroxyphenyl)-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
CID 135087301
1-[5-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)thiophen-2-yl]ethanone
CID 135094281
2-(azepan-1-yl)-1-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)propan-1-one
CID 135116924
(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-(oxolan-3-yl)methanone
CID 135104833
4-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)benzenesulfonamide
CID 163306404
[1-(2-methoxyethyl)pyrrolidin-3-yl]-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
CID 135112535
cis-methyl (1R,3S)-3-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)cyclopentane-1-carboxylate
CID 163310104
2,5-dihydro-1H-pyrrol-2-yl-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
CID 135092411
(4-chloro-1-methylpyrrol-2-yl)-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
CID 135100622
(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-(2-methyl-1,3-thiazol-4-yl)methanone
CID 135105422

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)ethanone?
The IUPAC name of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)ethanone (CID 162634148) is 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)ethanone.
What is the SMILES notation for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)ethanone?
The canonical SMILES for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)ethanone is COc1ccc2c(c1)CCOC21CCN(C(=O)CN2CCOc3ccccc3C2)CC1.
What is the InChIKey of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)ethanone?
The InChIKey is VTVAFDHEYGSXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-29-21-6-7-22-19(16-21)8-14-31-25(22)9-11-27(12-10-25)24(28)18-26-13-15-30-23-5-3-2-4-20(23)17-26/h2-7,16H,8-15,17-18H2,1H3.
What are the key properties of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)ethanone?
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)ethanone has a molecular weight of 422.53 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)ethanone is sourced from PubChem (CID 162634148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).