7-[(E)-3,8a-dihydro-2H-indolizin-1-ylidenemethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine

C18H20N2O — CID 71187689

IUPAC7-[(E)-3,8a-dihydro-2H-indolizin-1-ylidenemethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine
SMILESCN1CCOc2cc(/C=C3\CCN4C=CC=CC34)ccc21
InChIInChI=1S/C18H20N2O/c1-19-10-11-21-18-13-14(5-6-17(18)19)12-15-7-9-20-8-3-2-4-16(15)20/h2-6,8,12-13,16H,7,9-11H2,1H3/b15-12+
InChIKeyLIYDGEDEEAEPRL-NTCAYCPXSA-N
MW280.37 g/mol
LogP3.06
Rot. Bonds1

About 7-[(E)-3,8a-dihydro-2H-indolizin-1-ylidenemethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine

7-[(E)-3,8a-dihydro-2H-indolizin-1-ylidenemethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine (PubChem CID 71187689) has the molecular formula C18H20N2O and a molecular weight of 280.37 g/mol. Its IUPAC name is 7-[(E)-3,8a-dihydro-2H-indolizin-1-ylidenemethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name7-[(E)-3,8a-dihydro-2H-indolizin-1-ylidenemethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine
PubChem CID71187689
Molecular FormulaC18H20N2O
Molecular Weight280.37 g/mol
Exact Mass280.16
IUPAC Name7-[(E)-3,8a-dihydro-2H-indolizin-1-ylidenemethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine
SMILESCN1CCOc2cc(/C=C3\CCN4C=CC=CC34)ccc21
InChIInChI=1S/C18H20N2O/c1-19-10-11-21-18-13-14(5-6-17(18)19)12-15-7-9-20-8-3-2-4-16(15)20/h2-6,8,12-13,16H,7,9-11H2,1H3/b15-12+
InChIKeyLIYDGEDEEAEPRL-NTCAYCPXSA-N
XLogP3.06
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(E)-3,8a-dihydro-2H-indolizin-1-ylidenemethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 7-[(E)-3,8a-dihydro-2H-indolizin-1-ylidenemethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine (CID 71187689) is 7-[(E)-3,8a-dihydro-2H-indolizin-1-ylidenemethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 7-[(E)-3,8a-dihydro-2H-indolizin-1-ylidenemethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 7-[(E)-3,8a-dihydro-2H-indolizin-1-ylidenemethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine is CN1CCOc2cc(/C=C3\CCN4C=CC=CC34)ccc21.
What is the InChIKey of 7-[(E)-3,8a-dihydro-2H-indolizin-1-ylidenemethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine?
The InChIKey is LIYDGEDEEAEPRL-NTCAYCPXSA-N. The full InChI is InChI=1S/C18H20N2O/c1-19-10-11-21-18-13-14(5-6-17(18)19)12-15-7-9-20-8-3-2-4-16(15)20/h2-6,8,12-13,16H,7,9-11H2,1H3/b15-12+.
What are the key properties of 7-[(E)-3,8a-dihydro-2H-indolizin-1-ylidenemethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine?
7-[(E)-3,8a-dihydro-2H-indolizin-1-ylidenemethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine has a molecular weight of 280.37 g/mol, XLogP of 3.06, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(E)-3,8a-dihydro-2H-indolizin-1-ylidenemethyl]-4-methyl-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 71187689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).