(7Z)-3-methyl-4-phenyl-4a,5,6,9,10,10a-hexahydro-4H-cycloocta[e][1,3]oxazin-2-one

C17H21NO2 — CID 5387443

IUPAC(7Z)-3-methyl-4-phenyl-4a,5,6,9,10,10a-hexahydro-4H-cycloocta[e][1,3]oxazin-2-one
SMILESCN1C(=O)OC2CC/C=C\CCC2C1c1ccccc1
InChIInChI=1S/C17H21NO2/c1-18-16(13-9-5-4-6-10-13)14-11-7-2-3-8-12-15(14)20-17(18)19/h2-6,9-10,14-16H,7-8,11-12H2,1H3/b3-2-
InChIKeyYSHMRJCYYCCJHJ-IHWYPQMZSA-N
MW271.36 g/mol
LogP3.92
Rot. Bonds1

About (7Z)-3-methyl-4-phenyl-4a,5,6,9,10,10a-hexahydro-4H-cycloocta[e][1,3]oxazin-2-one

(7Z)-3-methyl-4-phenyl-4a,5,6,9,10,10a-hexahydro-4H-cycloocta[e][1,3]oxazin-2-one (PubChem CID 5387443) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is (7Z)-3-methyl-4-phenyl-4a,5,6,9,10,10a-hexahydro-4H-cycloocta[e][1,3]oxazin-2-one.

Molecular Properties

Compound Name(7Z)-3-methyl-4-phenyl-4a,5,6,9,10,10a-hexahydro-4H-cycloocta[e][1,3]oxazin-2-one
PubChem CID5387443
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name(7Z)-3-methyl-4-phenyl-4a,5,6,9,10,10a-hexahydro-4H-cycloocta[e][1,3]oxazin-2-one
SMILESCN1C(=O)OC2CC/C=C\CCC2C1c1ccccc1
InChIInChI=1S/C17H21NO2/c1-18-16(13-9-5-4-6-10-13)14-11-7-2-3-8-12-15(14)20-17(18)19/h2-6,9-10,14-16H,7-8,11-12H2,1H3/b3-2-
InChIKeyYSHMRJCYYCCJHJ-IHWYPQMZSA-N
XLogP3.92
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7Z)-3-methyl-4-phenyl-4a,5,6,9,10,10a-hexahydro-4H-cycloocta[e][1,3]oxazin-2-one?
The IUPAC name of (7Z)-3-methyl-4-phenyl-4a,5,6,9,10,10a-hexahydro-4H-cycloocta[e][1,3]oxazin-2-one (CID 5387443) is (7Z)-3-methyl-4-phenyl-4a,5,6,9,10,10a-hexahydro-4H-cycloocta[e][1,3]oxazin-2-one.
What is the SMILES notation for (7Z)-3-methyl-4-phenyl-4a,5,6,9,10,10a-hexahydro-4H-cycloocta[e][1,3]oxazin-2-one?
The canonical SMILES for (7Z)-3-methyl-4-phenyl-4a,5,6,9,10,10a-hexahydro-4H-cycloocta[e][1,3]oxazin-2-one is CN1C(=O)OC2CC/C=C\CCC2C1c1ccccc1.
What is the InChIKey of (7Z)-3-methyl-4-phenyl-4a,5,6,9,10,10a-hexahydro-4H-cycloocta[e][1,3]oxazin-2-one?
The InChIKey is YSHMRJCYYCCJHJ-IHWYPQMZSA-N. The full InChI is InChI=1S/C17H21NO2/c1-18-16(13-9-5-4-6-10-13)14-11-7-2-3-8-12-15(14)20-17(18)19/h2-6,9-10,14-16H,7-8,11-12H2,1H3/b3-2-.
What are the key properties of (7Z)-3-methyl-4-phenyl-4a,5,6,9,10,10a-hexahydro-4H-cycloocta[e][1,3]oxazin-2-one?
(7Z)-3-methyl-4-phenyl-4a,5,6,9,10,10a-hexahydro-4H-cycloocta[e][1,3]oxazin-2-one has a molecular weight of 271.36 g/mol, XLogP of 3.92, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z)-3-methyl-4-phenyl-4a,5,6,9,10,10a-hexahydro-4H-cycloocta[e][1,3]oxazin-2-one is sourced from PubChem (CID 5387443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).