4-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethoxy]-3-methoxybenzonitrile

C18H22N2O4 — CID 56796156

IUPAC4-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethoxy]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1OCC(=O)N1CCOC2CCCCC21
InChIInChI=1S/C18H22N2O4/c1-22-17-10-13(11-19)6-7-16(17)24-12-18(21)20-8-9-23-15-5-3-2-4-14(15)20/h6-7,10,14-15H,2-5,8-9,12H2,1H3
InChIKeyQUKDSZASHNFPJF-UHFFFAOYSA-N
MW330.38 g/mol
LogP2.12
Rot. Bonds4

About 4-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethoxy]-3-methoxybenzonitrile

4-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethoxy]-3-methoxybenzonitrile (PubChem CID 56796156) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is 4-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethoxy]-3-methoxybenzonitrile.

Molecular Properties

Compound Name4-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethoxy]-3-methoxybenzonitrile
PubChem CID56796156
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name4-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethoxy]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1OCC(=O)N1CCOC2CCCCC21
InChIInChI=1S/C18H22N2O4/c1-22-17-10-13(11-19)6-7-16(17)24-12-18(21)20-8-9-23-15-5-3-2-4-14(15)20/h6-7,10,14-15H,2-5,8-9,12H2,1H3
InChIKeyQUKDSZASHNFPJF-UHFFFAOYSA-N
XLogP2.12
TPSA71.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethoxy]-3-methoxybenzonitrile
CID 94103263
4-[2-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethoxy]-3-ethoxybenzonitrile
CID 94103332
4-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-oxoethoxy]benzonitrile
CID 61344253
4-[2-[2-(2-hydroxycyclopentyl)pyrrolidin-1-yl]-2-oxoethoxy]-3-methoxybenzonitrile
CID 136546599
2-[4-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-2-methoxyphenoxy]acetamide
CID 94809319
3-methoxy-4-[2-(5-methyl-2-propan-2-ylazepan-1-yl)-2-oxoethoxy]benzonitrile
CID 86965897
1-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 94487317
4-(2-cyclopropyl-2-oxoethoxy)-3-methoxybenzonitrile
CID 63903452
2-(4-cyano-2-methoxyphenoxy)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 2492539
4-[2-[4-(2-hydroxypropyl)piperazin-1-yl]-2-oxoethoxy]-3-methoxybenzonitrile
CID 56802461
4-[2-[(2R,5R)-2-ethyl-5-methylpyrrolidin-1-yl]-2-oxoethoxy]-3-methoxybenzonitrile
CID 97256345
1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(1-bromonaphthalen-2-yl)oxyethanone
CID 95347592

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethoxy]-3-methoxybenzonitrile?
The IUPAC name of 4-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethoxy]-3-methoxybenzonitrile (CID 56796156) is 4-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethoxy]-3-methoxybenzonitrile.
What is the SMILES notation for 4-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethoxy]-3-methoxybenzonitrile?
The canonical SMILES for 4-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethoxy]-3-methoxybenzonitrile is COc1cc(C#N)ccc1OCC(=O)N1CCOC2CCCCC21.
What is the InChIKey of 4-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethoxy]-3-methoxybenzonitrile?
The InChIKey is QUKDSZASHNFPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-22-17-10-13(11-19)6-7-16(17)24-12-18(21)20-8-9-23-15-5-3-2-4-14(15)20/h6-7,10,14-15H,2-5,8-9,12H2,1H3.
What are the key properties of 4-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethoxy]-3-methoxybenzonitrile?
4-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethoxy]-3-methoxybenzonitrile has a molecular weight of 330.38 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-oxoethoxy]-3-methoxybenzonitrile is sourced from PubChem (CID 56796156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).