N-[(1R)-2,3-dihydro-1H-inden-1-yl]-5-(4-fluorophenyl)-1,4-dihydro-3,1-benzoxazin-2-imine

C23H19FN2O — CID 135862878

IUPACN-[(1R)-2,3-dihydro-1H-inden-1-yl]-5-(4-fluorophenyl)-1,4-dihydro-3,1-benzoxazin-2-imine
SMILESFc1ccc(-c2cccc3c2CO/C(=N\[C@@H]2CCc4ccccc42)N3)cc1
InChIInChI=1S/C23H19FN2O/c24-17-11-8-16(9-12-17)18-6-3-7-21-20(18)14-27-23(25-21)26-22-13-10-15-4-1-2-5-19(15)22/h1-9,11-12,22H,10,13-14H2,(H,25,26)/t22-/m1/s1
InChIKeyJRPRHARELFBWOQ-JOCHJYFZSA-N
MW358.42 g/mol
LogP5.48
Rot. Bonds2

About N-[(1R)-2,3-dihydro-1H-inden-1-yl]-5-(4-fluorophenyl)-1,4-dihydro-3,1-benzoxazin-2-imine

N-[(1R)-2,3-dihydro-1H-inden-1-yl]-5-(4-fluorophenyl)-1,4-dihydro-3,1-benzoxazin-2-imine (PubChem CID 135862878) has the molecular formula C23H19FN2O and a molecular weight of 358.42 g/mol. Its IUPAC name is N-[(1R)-2,3-dihydro-1H-inden-1-yl]-5-(4-fluorophenyl)-1,4-dihydro-3,1-benzoxazin-2-imine.

Molecular Properties

Compound NameN-[(1R)-2,3-dihydro-1H-inden-1-yl]-5-(4-fluorophenyl)-1,4-dihydro-3,1-benzoxazin-2-imine
PubChem CID135862878
Molecular FormulaC23H19FN2O
Molecular Weight358.42 g/mol
Exact Mass358.15
IUPAC NameN-[(1R)-2,3-dihydro-1H-inden-1-yl]-5-(4-fluorophenyl)-1,4-dihydro-3,1-benzoxazin-2-imine
SMILESFc1ccc(-c2cccc3c2CO/C(=N\[C@@H]2CCc4ccccc42)N3)cc1
InChIInChI=1S/C23H19FN2O/c24-17-11-8-16(9-12-17)18-6-3-7-21-20(18)14-27-23(25-21)26-22-13-10-15-4-1-2-5-19(15)22/h1-9,11-12,22H,10,13-14H2,(H,25,26)/t22-/m1/s1
InChIKeyJRPRHARELFBWOQ-JOCHJYFZSA-N
XLogP5.48
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.42
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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]-5-(4-fluorophenyl)-1,4-dihydro-3,1-benzoxazin-2-imine?
The IUPAC name of N-[(1R)-2,3-dihydro-1H-inden-1-yl]-5-(4-fluorophenyl)-1,4-dihydro-3,1-benzoxazin-2-imine (CID 135862878) is N-[(1R)-2,3-dihydro-1H-inden-1-yl]-5-(4-fluorophenyl)-1,4-dihydro-3,1-benzoxazin-2-imine.
What is the SMILES notation for N-[(1R)-2,3-dihydro-1H-inden-1-yl]-5-(4-fluorophenyl)-1,4-dihydro-3,1-benzoxazin-2-imine?
The canonical SMILES for N-[(1R)-2,3-dihydro-1H-inden-1-yl]-5-(4-fluorophenyl)-1,4-dihydro-3,1-benzoxazin-2-imine is Fc1ccc(-c2cccc3c2CO/C(=N\[C@@H]2CCc4ccccc42)N3)cc1.
What is the InChIKey of N-[(1R)-2,3-dihydro-1H-inden-1-yl]-5-(4-fluorophenyl)-1,4-dihydro-3,1-benzoxazin-2-imine?
The InChIKey is JRPRHARELFBWOQ-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H19FN2O/c24-17-11-8-16(9-12-17)18-6-3-7-21-20(18)14-27-23(25-21)26-22-13-10-15-4-1-2-5-19(15)22/h1-9,11-12,22H,10,13-14H2,(H,25,26)/t22-/m1/s1.
What are the key properties of N-[(1R)-2,3-dihydro-1H-inden-1-yl]-5-(4-fluorophenyl)-1,4-dihydro-3,1-benzoxazin-2-imine?
N-[(1R)-2,3-dihydro-1H-inden-1-yl]-5-(4-fluorophenyl)-1,4-dihydro-3,1-benzoxazin-2-imine has a molecular weight of 358.42 g/mol, XLogP of 5.48, 2 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]-5-(4-fluorophenyl)-1,4-dihydro-3,1-benzoxazin-2-imine is sourced from PubChem (CID 135862878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).