(5aS,8aS)-N-(4-methylphenyl)-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepine-5-carboxamide

C16H22N2O2 — CID 95770882

IUPAC(5aS,8aS)-N-(4-methylphenyl)-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepine-5-carboxamide
SMILESCc1ccc(NC(=O)N2CCCO[C@H]3CCC[C@@H]32)cc1
InChIInChI=1S/C16H22N2O2/c1-12-6-8-13(9-7-12)17-16(19)18-10-3-11-20-15-5-2-4-14(15)18/h6-9,14-15H,2-5,10-11H2,1H3,(H,17,19)/t14-,15-/m0/s1
InChIKeyMWYACCSHLMIIKJ-GJZGRUSLSA-N
MW274.36 g/mol
LogP3.17
Rot. Bonds1

About (5aS,8aS)-N-(4-methylphenyl)-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepine-5-carboxamide

(5aS,8aS)-N-(4-methylphenyl)-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepine-5-carboxamide (PubChem CID 95770882) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is (5aS,8aS)-N-(4-methylphenyl)-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepine-5-carboxamide.

Molecular Properties

Compound Name(5aS,8aS)-N-(4-methylphenyl)-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepine-5-carboxamide
PubChem CID95770882
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name(5aS,8aS)-N-(4-methylphenyl)-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepine-5-carboxamide
SMILESCc1ccc(NC(=O)N2CCCO[C@H]3CCC[C@@H]32)cc1
InChIInChI=1S/C16H22N2O2/c1-12-6-8-13(9-7-12)17-16(19)18-10-3-11-20-15-5-2-4-14(15)18/h6-9,14-15H,2-5,10-11H2,1H3,(H,17,19)/t14-,15-/m0/s1
InChIKeyMWYACCSHLMIIKJ-GJZGRUSLSA-N
XLogP3.17
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-phenyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboxamide
CID 110314561
4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbonylamino)benzoic acid
CID 65319992
(4aR,8aS)-N-(2,3-dihydro-1H-inden-5-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboxamide
CID 52501860
(3aS,6aS)-N-(4-methylphenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxamide
CID 43596677
ethyl 2-[3-[[(2R)-2-[(2R)-oxolan-2-yl]pyrrolidine-1-carbonyl]amino]phenyl]acetate
CID 125142667
(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
(2S)-2-N,2-N-dimethyl-1-N-(4-methylphenyl)pyrrolidine-1,2-dicarboxamide
CID 95051495
(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
(2S)-2-(2-methylphenyl)-N-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 51855883
(2R)-N-(6-methyl-1,3-benzodioxol-5-yl)-2-[(2R)-oxolan-2-yl]pyrrolidine-1-carboxamide
CID 129434161
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 9398885
N-(4-methylphenyl)-4-[(2R)-oxetane-2-carbonyl]piperazine-1-carboxamide
CID 97247477

Frequently Asked Questions

What is the IUPAC name of (5aS,8aS)-N-(4-methylphenyl)-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepine-5-carboxamide?
The IUPAC name of (5aS,8aS)-N-(4-methylphenyl)-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepine-5-carboxamide (CID 95770882) is (5aS,8aS)-N-(4-methylphenyl)-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepine-5-carboxamide.
What is the SMILES notation for (5aS,8aS)-N-(4-methylphenyl)-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepine-5-carboxamide?
The canonical SMILES for (5aS,8aS)-N-(4-methylphenyl)-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepine-5-carboxamide is Cc1ccc(NC(=O)N2CCCO[C@H]3CCC[C@@H]32)cc1.
What is the InChIKey of (5aS,8aS)-N-(4-methylphenyl)-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepine-5-carboxamide?
The InChIKey is MWYACCSHLMIIKJ-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-12-6-8-13(9-7-12)17-16(19)18-10-3-11-20-15-5-2-4-14(15)18/h6-9,14-15H,2-5,10-11H2,1H3,(H,17,19)/t14-,15-/m0/s1.
What are the key properties of (5aS,8aS)-N-(4-methylphenyl)-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepine-5-carboxamide?
(5aS,8aS)-N-(4-methylphenyl)-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepine-5-carboxamide has a molecular weight of 274.36 g/mol, XLogP of 3.17, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,8aS)-N-(4-methylphenyl)-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepine-5-carboxamide is sourced from PubChem (CID 95770882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).