[5-amino-2-benzyl-1-[2,3-dihydro-1H-inden-1-yl(fluoro)amino]-4-hydroxypentylidene]vanadium

C21H25FN2OV — CID 144626059

IUPAC[5-amino-2-benzyl-1-[2,3-dihydro-1H-inden-1-yl(fluoro)amino]-4-hydroxypentylidene]vanadium
SMILESNCC(O)CC(Cc1ccccc1)C(=[V])N(F)C1CCc2ccccc21
InChIInChI=1S/C21H25FN2O.V/c22-24(21-11-10-18-8-4-5-9-20(18)21)15-17(13-19(25)14-23)12-16-6-2-1-3-7-16;/h1-9,17,19,21,25H,10-14,23H2;
InChIKeyGXHQQXXPCJJYKF-UHFFFAOYSA-N
MW391.39 g/mol
LogP3.11
Rot. Bonds8

About [5-amino-2-benzyl-1-[2,3-dihydro-1H-inden-1-yl(fluoro)amino]-4-hydroxypentylidene]vanadium

[5-amino-2-benzyl-1-[2,3-dihydro-1H-inden-1-yl(fluoro)amino]-4-hydroxypentylidene]vanadium (PubChem CID 144626059) has the molecular formula C21H25FN2OV and a molecular weight of 391.39 g/mol. Its IUPAC name is [5-amino-2-benzyl-1-[2,3-dihydro-1H-inden-1-yl(fluoro)amino]-4-hydroxypentylidene]vanadium.

Molecular Properties

Compound Name[5-amino-2-benzyl-1-[2,3-dihydro-1H-inden-1-yl(fluoro)amino]-4-hydroxypentylidene]vanadium
PubChem CID144626059
Molecular FormulaC21H25FN2OV
Molecular Weight391.39 g/mol
Exact Mass391.14
IUPAC Name[5-amino-2-benzyl-1-[2,3-dihydro-1H-inden-1-yl(fluoro)amino]-4-hydroxypentylidene]vanadium
SMILESNCC(O)CC(Cc1ccccc1)C(=[V])N(F)C1CCc2ccccc21
InChIInChI=1S/C21H25FN2O.V/c22-24(21-11-10-18-8-4-5-9-20(18)21)15-17(13-19(25)14-23)12-16-6-2-1-3-7-16;/h1-9,17,19,21,25H,10-14,23H2;
InChIKeyGXHQQXXPCJJYKF-UHFFFAOYSA-N
XLogP3.11
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-amino-2-benzyl-1-[2,3-dihydro-1H-inden-1-yl(fluoro)amino]-4-hydroxypentylidene]vanadium?
The IUPAC name of [5-amino-2-benzyl-1-[2,3-dihydro-1H-inden-1-yl(fluoro)amino]-4-hydroxypentylidene]vanadium (CID 144626059) is [5-amino-2-benzyl-1-[2,3-dihydro-1H-inden-1-yl(fluoro)amino]-4-hydroxypentylidene]vanadium.
What is the SMILES notation for [5-amino-2-benzyl-1-[2,3-dihydro-1H-inden-1-yl(fluoro)amino]-4-hydroxypentylidene]vanadium?
The canonical SMILES for [5-amino-2-benzyl-1-[2,3-dihydro-1H-inden-1-yl(fluoro)amino]-4-hydroxypentylidene]vanadium is NCC(O)CC(Cc1ccccc1)C(=[V])N(F)C1CCc2ccccc21.
What is the InChIKey of [5-amino-2-benzyl-1-[2,3-dihydro-1H-inden-1-yl(fluoro)amino]-4-hydroxypentylidene]vanadium?
The InChIKey is GXHQQXXPCJJYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O.V/c22-24(21-11-10-18-8-4-5-9-20(18)21)15-17(13-19(25)14-23)12-16-6-2-1-3-7-16;/h1-9,17,19,21,25H,10-14,23H2;.
What are the key properties of [5-amino-2-benzyl-1-[2,3-dihydro-1H-inden-1-yl(fluoro)amino]-4-hydroxypentylidene]vanadium?
[5-amino-2-benzyl-1-[2,3-dihydro-1H-inden-1-yl(fluoro)amino]-4-hydroxypentylidene]vanadium has a molecular weight of 391.39 g/mol, XLogP of 3.11, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-2-benzyl-1-[2,3-dihydro-1H-inden-1-yl(fluoro)amino]-4-hydroxypentylidene]vanadium is sourced from PubChem (CID 144626059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).