N-(5-fluoro-2,3-dihydro-1H-inden-1-yl)-1,4-dihydro-3,1-benzoxazin-2-imine

C17H15FN2O — CID 173054023

IUPACN-(5-fluoro-2,3-dihydro-1H-inden-1-yl)-1,4-dihydro-3,1-benzoxazin-2-imine
SMILESFc1ccc2c(c1)CCC2/N=C1/Nc2ccccc2CO1
InChIInChI=1S/C17H15FN2O/c18-13-6-7-14-11(9-13)5-8-16(14)20-17-19-15-4-2-1-3-12(15)10-21-17/h1-4,6-7,9,16H,5,8,10H2,(H,19,20)
InChIKeyFDBCCKDCXKCXNF-UHFFFAOYSA-N
MW282.32 g/mol
LogP3.81
Rot. Bonds1

About N-(5-fluoro-2,3-dihydro-1H-inden-1-yl)-1,4-dihydro-3,1-benzoxazin-2-imine

N-(5-fluoro-2,3-dihydro-1H-inden-1-yl)-1,4-dihydro-3,1-benzoxazin-2-imine (PubChem CID 173054023) has the molecular formula C17H15FN2O and a molecular weight of 282.32 g/mol. Its IUPAC name is N-(5-fluoro-2,3-dihydro-1H-inden-1-yl)-1,4-dihydro-3,1-benzoxazin-2-imine.

Molecular Properties

Compound NameN-(5-fluoro-2,3-dihydro-1H-inden-1-yl)-1,4-dihydro-3,1-benzoxazin-2-imine
PubChem CID173054023
Molecular FormulaC17H15FN2O
Molecular Weight282.32 g/mol
Exact Mass282.12
IUPAC NameN-(5-fluoro-2,3-dihydro-1H-inden-1-yl)-1,4-dihydro-3,1-benzoxazin-2-imine
SMILESFc1ccc2c(c1)CCC2/N=C1/Nc2ccccc2CO1
InChIInChI=1S/C17H15FN2O/c18-13-6-7-14-11(9-13)5-8-16(14)20-17-19-15-4-2-1-3-12(15)10-21-17/h1-4,6-7,9,16H,5,8,10H2,(H,19,20)
InChIKeyFDBCCKDCXKCXNF-UHFFFAOYSA-N
XLogP3.81
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 53.81
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-(5-fluoro-2,3-dihydro-1H-inden-1-yl)-1,4-dihydro-3,1-benzoxazin-2-imine?
The IUPAC name of N-(5-fluoro-2,3-dihydro-1H-inden-1-yl)-1,4-dihydro-3,1-benzoxazin-2-imine (CID 173054023) is N-(5-fluoro-2,3-dihydro-1H-inden-1-yl)-1,4-dihydro-3,1-benzoxazin-2-imine.
What is the SMILES notation for N-(5-fluoro-2,3-dihydro-1H-inden-1-yl)-1,4-dihydro-3,1-benzoxazin-2-imine?
The canonical SMILES for N-(5-fluoro-2,3-dihydro-1H-inden-1-yl)-1,4-dihydro-3,1-benzoxazin-2-imine is Fc1ccc2c(c1)CCC2/N=C1/Nc2ccccc2CO1.
What is the InChIKey of N-(5-fluoro-2,3-dihydro-1H-inden-1-yl)-1,4-dihydro-3,1-benzoxazin-2-imine?
The InChIKey is FDBCCKDCXKCXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O/c18-13-6-7-14-11(9-13)5-8-16(14)20-17-19-15-4-2-1-3-12(15)10-21-17/h1-4,6-7,9,16H,5,8,10H2,(H,19,20).
What are the key properties of N-(5-fluoro-2,3-dihydro-1H-inden-1-yl)-1,4-dihydro-3,1-benzoxazin-2-imine?
N-(5-fluoro-2,3-dihydro-1H-inden-1-yl)-1,4-dihydro-3,1-benzoxazin-2-imine has a molecular weight of 282.32 g/mol, XLogP of 3.81, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-fluoro-2,3-dihydro-1H-inden-1-yl)-1,4-dihydro-3,1-benzoxazin-2-imine is sourced from PubChem (CID 173054023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).