(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

C18H23NO2 — CID 95980449

IUPAC(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
SMILESC/C(=C/C(=O)N1CCCO[C@@H]2CCC[C@H]21)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-/t16-,17-/m1/s1
InChIKeyNZNGDNFFLOZPHM-VWPFORCUSA-N
MW285.39 g/mol
LogP3.26
Rot. Bonds2

About (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

(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 (PubChem CID 95980449) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID95980449
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Name(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
SMILESC/C(=C/C(=O)N1CCCO[C@@H]2CCC[C@H]21)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-/t16-,17-/m1/s1
InChIKeyNZNGDNFFLOZPHM-VWPFORCUSA-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'}

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C(=C/C(=O)N1CCCO[C@@H]2CCC[C@H]21)c1ccccc1.
What is the InChIKey of (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?
The InChIKey is NZNGDNFFLOZPHM-VWPFORCUSA-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-/t16-,17-/m1/s1.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 95980449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).