(E)-1-(2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl)-3-phenylbut-2-en-1-one

C18H23NO2 — CID 132969354

IUPAC(E)-1-(2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl)-3-phenylbut-2-en-1-one
SMILESC/C(=C\C(=O)N1CCCOC2CCCC21)c1ccccc1
InChIInChI=1S/C18H23NO2/c1-14(15-7-3-2-4-8-15)13-18(20)19-11-6-12-21-17-10-5-9-16(17)19/h2-4,7-8,13,16-17H,5-6,9-12H2,1H3/b14-13+
InChIKeyNZNGDNFFLOZPHM-BUHFOSPRSA-N
MW285.39 g/mol
LogP3.26
Rot. Bonds2

About (E)-1-(2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl)-3-phenylbut-2-en-1-one

(E)-1-(2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl)-3-phenylbut-2-en-1-one (PubChem CID 132969354) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is (E)-1-(2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl)-3-phenylbut-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl)-3-phenylbut-2-en-1-one
PubChem CID132969354
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Name(E)-1-(2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl)-3-phenylbut-2-en-1-one
SMILESC/C(=C\C(=O)N1CCCOC2CCCC21)c1ccccc1
InChIInChI=1S/C18H23NO2/c1-14(15-7-3-2-4-8-15)13-18(20)19-11-6-12-21-17-10-5-9-16(17)19/h2-4,7-8,13,16-17H,5-6,9-12H2,1H3/b14-13+
InChIKeyNZNGDNFFLOZPHM-BUHFOSPRSA-N
XLogP3.26
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(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
1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylbut-2-en-1-one
CID 86251212
(Z)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylbut-2-en-1-one
CID 99698505
(E)-1-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]-3-phenylbut-2-en-1-one
CID 110305890
(E)-3-phenyl-1-[(2R)-2-pyridin-2-ylpyrrolidin-1-yl]but-2-en-1-one
CID 94645878
(5aS,8aS)-N-(4-methylphenyl)-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepine-5-carboxamide
CID 95770882
(E)-1-[(2S)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]-3-phenylbut-2-en-1-one
CID 110305827
3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(2-methylphenyl)methanone
CID 128946457
(E)-1-(azepan-1-yl)-3-phenylbut-2-en-1-one
CID 110297075
[(5aS,8aR)-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl]-[(5S)-5-phenyl-4,5-dihydro-1,2-oxazol-3-yl]methanone
CID 95980444
N-phenyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboxamide
CID 110314561
2-[2-[(5aR,8aR)-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl]-2-oxoethyl]benzamide
CID 154800019

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl)-3-phenylbut-2-en-1-one?
The IUPAC name of (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) is (E)-1-(2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl)-3-phenylbut-2-en-1-one.
What is the SMILES notation for (E)-1-(2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl)-3-phenylbut-2-en-1-one?
The canonical SMILES for (E)-1-(2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl)-3-phenylbut-2-en-1-one is C/C(=C\C(=O)N1CCCOC2CCCC21)c1ccccc1.
What is the InChIKey of (E)-1-(2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl)-3-phenylbut-2-en-1-one?
The InChIKey is NZNGDNFFLOZPHM-BUHFOSPRSA-N. The full InChI is InChI=1S/C18H23NO2/c1-14(15-7-3-2-4-8-15)13-18(20)19-11-6-12-21-17-10-5-9-16(17)19/h2-4,7-8,13,16-17H,5-6,9-12H2,1H3/b14-13+.
What are the key properties of (E)-1-(2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl)-3-phenylbut-2-en-1-one?
(E)-1-(2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl)-3-phenylbut-2-en-1-one has a molecular weight of 285.39 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl)-3-phenylbut-2-en-1-one is sourced from PubChem (CID 132969354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).