2-(2,3-dihydro-1H-inden-1-ylimino)-N-(4-fluorophenyl)-1,4-dihydro-3,1-benzoxazin-5-amine

C23H20FN3O — CID 136656151

IUPAC2-(2,3-dihydro-1H-inden-1-ylimino)-N-(4-fluorophenyl)-1,4-dihydro-3,1-benzoxazin-5-amine
SMILESFc1ccc(Nc2cccc3c2CO/C(=N\C2CCc4ccccc42)N3)cc1
InChIInChI=1S/C23H20FN3O/c24-16-9-11-17(12-10-16)25-20-6-3-7-21-19(20)14-28-23(26-21)27-22-13-8-15-4-1-2-5-18(15)22/h1-7,9-12,22,25H,8,13-14H2,(H,26,27)
InChIKeyMZYMFSDPFNHUBY-UHFFFAOYSA-N
MW373.43 g/mol
LogP5.55
Rot. Bonds3

About 2-(2,3-dihydro-1H-inden-1-ylimino)-N-(4-fluorophenyl)-1,4-dihydro-3,1-benzoxazin-5-amine

2-(2,3-dihydro-1H-inden-1-ylimino)-N-(4-fluorophenyl)-1,4-dihydro-3,1-benzoxazin-5-amine (PubChem CID 136656151) has the molecular formula C23H20FN3O and a molecular weight of 373.43 g/mol. Its IUPAC name is 2-(2,3-dihydro-1H-inden-1-ylimino)-N-(4-fluorophenyl)-1,4-dihydro-3,1-benzoxazin-5-amine.

Molecular Properties

Compound Name2-(2,3-dihydro-1H-inden-1-ylimino)-N-(4-fluorophenyl)-1,4-dihydro-3,1-benzoxazin-5-amine
PubChem CID136656151
Molecular FormulaC23H20FN3O
Molecular Weight373.43 g/mol
Exact Mass373.16
IUPAC Name2-(2,3-dihydro-1H-inden-1-ylimino)-N-(4-fluorophenyl)-1,4-dihydro-3,1-benzoxazin-5-amine
SMILESFc1ccc(Nc2cccc3c2CO/C(=N\C2CCc4ccccc42)N3)cc1
InChIInChI=1S/C23H20FN3O/c24-16-9-11-17(12-10-16)25-20-6-3-7-21-19(20)14-28-23(26-21)27-22-13-8-15-4-1-2-5-18(15)22/h1-7,9-12,22,25H,8,13-14H2,(H,26,27)
InChIKeyMZYMFSDPFNHUBY-UHFFFAOYSA-N
XLogP5.55
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.43
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-(2,3-dihydro-1H-inden-1-ylimino)-N-(4-fluorophenyl)-1,4-dihydro-3,1-benzoxazin-5-amine?
The IUPAC name of 2-(2,3-dihydro-1H-inden-1-ylimino)-N-(4-fluorophenyl)-1,4-dihydro-3,1-benzoxazin-5-amine (CID 136656151) is 2-(2,3-dihydro-1H-inden-1-ylimino)-N-(4-fluorophenyl)-1,4-dihydro-3,1-benzoxazin-5-amine.
What is the SMILES notation for 2-(2,3-dihydro-1H-inden-1-ylimino)-N-(4-fluorophenyl)-1,4-dihydro-3,1-benzoxazin-5-amine?
The canonical SMILES for 2-(2,3-dihydro-1H-inden-1-ylimino)-N-(4-fluorophenyl)-1,4-dihydro-3,1-benzoxazin-5-amine is Fc1ccc(Nc2cccc3c2CO/C(=N\C2CCc4ccccc42)N3)cc1.
What is the InChIKey of 2-(2,3-dihydro-1H-inden-1-ylimino)-N-(4-fluorophenyl)-1,4-dihydro-3,1-benzoxazin-5-amine?
The InChIKey is MZYMFSDPFNHUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O/c24-16-9-11-17(12-10-16)25-20-6-3-7-21-19(20)14-28-23(26-21)27-22-13-8-15-4-1-2-5-18(15)22/h1-7,9-12,22,25H,8,13-14H2,(H,26,27).
What are the key properties of 2-(2,3-dihydro-1H-inden-1-ylimino)-N-(4-fluorophenyl)-1,4-dihydro-3,1-benzoxazin-5-amine?
2-(2,3-dihydro-1H-inden-1-ylimino)-N-(4-fluorophenyl)-1,4-dihydro-3,1-benzoxazin-5-amine has a molecular weight of 373.43 g/mol, XLogP of 5.55, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1H-inden-1-ylimino)-N-(4-fluorophenyl)-1,4-dihydro-3,1-benzoxazin-5-amine is sourced from PubChem (CID 136656151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).