N-[(1R)-2,3-dihydro-1H-inden-1-yl]-6-[(E)-2-phenylethenyl]-1,4-dihydro-3,1-benzoxazin-2-imine

C25H22N2O — CID 135964162

IUPACN-[(1R)-2,3-dihydro-1H-inden-1-yl]-6-[(E)-2-phenylethenyl]-1,4-dihydro-3,1-benzoxazin-2-imine
SMILESC(=C/c1ccc2c(c1)CO/C(=N\[C@@H]1CCc3ccccc31)N2)\c1ccccc1
InChIInChI=1S/C25H22N2O/c1-2-6-18(7-3-1)10-11-19-12-14-23-21(16-19)17-28-25(26-23)27-24-15-13-20-8-4-5-9-22(20)24/h1-12,14,16,24H,13,15,17H2,(H,26,27)/b11-10+/t24-/m1/s1
InChIKeyBLAUQWXONJQKJH-NFPSEPLVSA-N
MW366.46 g/mol
LogP5.84
Rot. Bonds3

About N-[(1R)-2,3-dihydro-1H-inden-1-yl]-6-[(E)-2-phenylethenyl]-1,4-dihydro-3,1-benzoxazin-2-imine

N-[(1R)-2,3-dihydro-1H-inden-1-yl]-6-[(E)-2-phenylethenyl]-1,4-dihydro-3,1-benzoxazin-2-imine (PubChem CID 135964162) has the molecular formula C25H22N2O and a molecular weight of 366.46 g/mol. Its IUPAC name is N-[(1R)-2,3-dihydro-1H-inden-1-yl]-6-[(E)-2-phenylethenyl]-1,4-dihydro-3,1-benzoxazin-2-imine.

Molecular Properties

Compound NameN-[(1R)-2,3-dihydro-1H-inden-1-yl]-6-[(E)-2-phenylethenyl]-1,4-dihydro-3,1-benzoxazin-2-imine
PubChem CID135964162
Molecular FormulaC25H22N2O
Molecular Weight366.46 g/mol
Exact Mass366.17
IUPAC NameN-[(1R)-2,3-dihydro-1H-inden-1-yl]-6-[(E)-2-phenylethenyl]-1,4-dihydro-3,1-benzoxazin-2-imine
SMILESC(=C/c1ccc2c(c1)CO/C(=N\[C@@H]1CCc3ccccc31)N2)\c1ccccc1
InChIInChI=1S/C25H22N2O/c1-2-6-18(7-3-1)10-11-19-12-14-23-21(16-19)17-28-25(26-23)27-24-15-13-20-8-4-5-9-22(20)24/h1-12,14,16,24H,13,15,17H2,(H,26,27)/b11-10+/t24-/m1/s1
InChIKeyBLAUQWXONJQKJH-NFPSEPLVSA-N
XLogP5.84
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.46
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2,3-dihydro-1H-inden-1-yl]-6-[(E)-2-phenylethenyl]-1,4-dihydro-3,1-benzoxazin-2-imine?
The IUPAC name of N-[(1R)-2,3-dihydro-1H-inden-1-yl]-6-[(E)-2-phenylethenyl]-1,4-dihydro-3,1-benzoxazin-2-imine (CID 135964162) is N-[(1R)-2,3-dihydro-1H-inden-1-yl]-6-[(E)-2-phenylethenyl]-1,4-dihydro-3,1-benzoxazin-2-imine.
What is the SMILES notation for N-[(1R)-2,3-dihydro-1H-inden-1-yl]-6-[(E)-2-phenylethenyl]-1,4-dihydro-3,1-benzoxazin-2-imine?
The canonical SMILES for N-[(1R)-2,3-dihydro-1H-inden-1-yl]-6-[(E)-2-phenylethenyl]-1,4-dihydro-3,1-benzoxazin-2-imine is C(=C/c1ccc2c(c1)CO/C(=N\[C@@H]1CCc3ccccc31)N2)\c1ccccc1.
What is the InChIKey of N-[(1R)-2,3-dihydro-1H-inden-1-yl]-6-[(E)-2-phenylethenyl]-1,4-dihydro-3,1-benzoxazin-2-imine?
The InChIKey is BLAUQWXONJQKJH-NFPSEPLVSA-N. The full InChI is InChI=1S/C25H22N2O/c1-2-6-18(7-3-1)10-11-19-12-14-23-21(16-19)17-28-25(26-23)27-24-15-13-20-8-4-5-9-22(20)24/h1-12,14,16,24H,13,15,17H2,(H,26,27)/b11-10+/t24-/m1/s1.
What are the key properties of N-[(1R)-2,3-dihydro-1H-inden-1-yl]-6-[(E)-2-phenylethenyl]-1,4-dihydro-3,1-benzoxazin-2-imine?
N-[(1R)-2,3-dihydro-1H-inden-1-yl]-6-[(E)-2-phenylethenyl]-1,4-dihydro-3,1-benzoxazin-2-imine has a molecular weight of 366.46 g/mol, XLogP of 5.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2,3-dihydro-1H-inden-1-yl]-6-[(E)-2-phenylethenyl]-1,4-dihydro-3,1-benzoxazin-2-imine is sourced from PubChem (CID 135964162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).