4-phenyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine

C18H20N2O — CID 58495369

IUPAC4-phenyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine
SMILESc1ccc(N2CCOc3cc4c(cc32)CCNCC4)cc1
InChIInChI=1S/C18H20N2O/c1-2-4-16(5-3-1)20-10-11-21-18-13-15-7-9-19-8-6-14(15)12-17(18)20/h1-5,12-13,19H,6-11H2
InChIKeyFFOXIOJPAVIEOK-UHFFFAOYSA-N
MW280.37 g/mol
LogP2.91
Rot. Bonds1

About 4-phenyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine

4-phenyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine (PubChem CID 58495369) has the molecular formula C18H20N2O and a molecular weight of 280.37 g/mol. Its IUPAC name is 4-phenyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine.

Molecular Properties

Compound Name4-phenyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine
PubChem CID58495369
Molecular FormulaC18H20N2O
Molecular Weight280.37 g/mol
Exact Mass280.16
IUPAC Name4-phenyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine
SMILESc1ccc(N2CCOc3cc4c(cc32)CCNCC4)cc1
InChIInChI=1S/C18H20N2O/c1-2-4-16(5-3-1)20-10-11-21-18-13-15-7-9-19-8-6-14(15)12-17(18)20/h1-5,12-13,19H,6-11H2
InChIKeyFFOXIOJPAVIEOK-UHFFFAOYSA-N
XLogP2.91
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine?
The IUPAC name of 4-phenyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine (CID 58495369) is 4-phenyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine.
What is the SMILES notation for 4-phenyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine?
The canonical SMILES for 4-phenyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine is c1ccc(N2CCOc3cc4c(cc32)CCNCC4)cc1.
What is the InChIKey of 4-phenyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine?
The InChIKey is FFOXIOJPAVIEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O/c1-2-4-16(5-3-1)20-10-11-21-18-13-15-7-9-19-8-6-14(15)12-17(18)20/h1-5,12-13,19H,6-11H2.
What are the key properties of 4-phenyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine?
4-phenyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine has a molecular weight of 280.37 g/mol, XLogP of 2.91, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine is sourced from PubChem (CID 58495369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).