2-[2-[(5aR,8aR)-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl]-2-oxoethyl]benzamide

C17H22N2O3 — CID 154800019

IUPAC2-[2-[(5aR,8aR)-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl]-2-oxoethyl]benzamide
SMILESNC(=O)c1ccccc1CC(=O)N1CCCO[C@@H]2CCC[C@H]21
InChIInChI=1S/C17H22N2O3/c18-17(21)13-6-2-1-5-12(13)11-16(20)19-9-4-10-22-15-8-3-7-14(15)19/h1-2,5-6,14-15H,3-4,7-11H2,(H2,18,21)/t14-,15-/m1/s1
InChIKeyCPZJZDRFHARFPR-HUUCEWRRSA-N
MW302.37 g/mol
LogP1.50
Rot. Bonds3

About 2-[2-[(5aR,8aR)-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl]-2-oxoethyl]benzamide

2-[2-[(5aR,8aR)-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl]-2-oxoethyl]benzamide (PubChem CID 154800019) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is 2-[2-[(5aR,8aR)-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name2-[2-[(5aR,8aR)-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl]-2-oxoethyl]benzamide
PubChem CID154800019
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name2-[2-[(5aR,8aR)-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl]-2-oxoethyl]benzamide
SMILESNC(=O)c1ccccc1CC(=O)N1CCCO[C@@H]2CCC[C@H]21
InChIInChI=1S/C17H22N2O3/c18-17(21)13-6-2-1-5-12(13)11-16(20)19-9-4-10-22-15-8-3-7-14(15)19/h1-2,5-6,14-15H,3-4,7-11H2,(H2,18,21)/t14-,15-/m1/s1
InChIKeyCPZJZDRFHARFPR-HUUCEWRRSA-N
XLogP1.50
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[2-[(5aR,8aR)-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl]-2-oxoethyl]benzamide with MolForge

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Related Compounds

1-(2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl)-2-(2-propan-2-yloxyphenyl)ethanone
CID 56791671
1-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(1-methylindol-3-yl)ethanone
CID 129370161
3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(2-methylphenyl)methanone
CID 128946457
2-[2-(2-carbamoylpyrrolidin-1-yl)-2-oxoethyl]benzoic acid
CID 71692047
1-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(2,4-dimethylquinolin-3-yl)ethanone
CID 95581661
2-[2-oxo-2-[2-(pyrazol-1-ylmethyl)piperidin-1-yl]ethyl]benzamide
CID 167897213
(Z)-1-[(5aR,8aR)-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl]-3-phenylbut-2-en-1-one
CID 95980449
(E)-1-(2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl)-3-phenylbut-2-en-1-one
CID 132969354
2-[3-[(2R)-2-[(1S,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]-3-oxopropyl]benzamide
CID 129481116
3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(2-sulfanylphenyl)methanone
CID 107026884
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(4-aminophenyl)ethanone;hydrochloride
CID 119733972
2-(2-chlorophenyl)-1-[(2S)-2-(1,3-dioxolan-2-yl)piperidin-1-yl]ethanone
CID 95383453

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5aR,8aR)-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl]-2-oxoethyl]benzamide?
The IUPAC name of 2-[2-[(5aR,8aR)-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl]-2-oxoethyl]benzamide (CID 154800019) is 2-[2-[(5aR,8aR)-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl]-2-oxoethyl]benzamide.
What is the SMILES notation for 2-[2-[(5aR,8aR)-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl]-2-oxoethyl]benzamide?
The canonical SMILES for 2-[2-[(5aR,8aR)-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl]-2-oxoethyl]benzamide is NC(=O)c1ccccc1CC(=O)N1CCCO[C@@H]2CCC[C@H]21.
What is the InChIKey of 2-[2-[(5aR,8aR)-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl]-2-oxoethyl]benzamide?
The InChIKey is CPZJZDRFHARFPR-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H22N2O3/c18-17(21)13-6-2-1-5-12(13)11-16(20)19-9-4-10-22-15-8-3-7-14(15)19/h1-2,5-6,14-15H,3-4,7-11H2,(H2,18,21)/t14-,15-/m1/s1.
What are the key properties of 2-[2-[(5aR,8aR)-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl]-2-oxoethyl]benzamide?
2-[2-[(5aR,8aR)-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl]-2-oxoethyl]benzamide has a molecular weight of 302.37 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5aR,8aR)-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl]-2-oxoethyl]benzamide is sourced from PubChem (CID 154800019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).