[2-amino-6-[2-(aminooxymethyl)-4,5-difluorophenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone

C24H19F2N5O2 — CID 56943776

IUPAC[2-amino-6-[2-(aminooxymethyl)-4,5-difluorophenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone
SMILESNOCc1cc(F)c(F)cc1-c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1
InChIInChI=1S/C24H19F2N5O2/c25-19-8-16(12-33-28)17(9-20(19)26)13-5-6-21-18(7-13)22(30-24(27)29-21)23(32)31-10-14-3-1-2-4-15(14)11-31/h1-9H,10-12,28H2,(H2,27,29,30)
InChIKeyVINCHMBSAJGOCA-UHFFFAOYSA-N
MW447.45 g/mol
LogP3.70
Rot. Bonds4

About [2-amino-6-[2-(aminooxymethyl)-4,5-difluorophenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone

[2-amino-6-[2-(aminooxymethyl)-4,5-difluorophenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone (PubChem CID 56943776) has the molecular formula C24H19F2N5O2 and a molecular weight of 447.45 g/mol. Its IUPAC name is [2-amino-6-[2-(aminooxymethyl)-4,5-difluorophenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone.

Molecular Properties

Compound Name[2-amino-6-[2-(aminooxymethyl)-4,5-difluorophenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone
PubChem CID56943776
Molecular FormulaC24H19F2N5O2
Molecular Weight447.45 g/mol
Exact Mass447.15
IUPAC Name[2-amino-6-[2-(aminooxymethyl)-4,5-difluorophenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone
SMILESNOCc1cc(F)c(F)cc1-c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1
InChIInChI=1S/C24H19F2N5O2/c25-19-8-16(12-33-28)17(9-20(19)26)13-5-6-21-18(7-13)22(30-24(27)29-21)23(32)31-10-14-3-1-2-4-15(14)11-31/h1-9H,10-12,28H2,(H2,27,29,30)
InChIKeyVINCHMBSAJGOCA-UHFFFAOYSA-N
XLogP3.70
TPSA107.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.45
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-amino-6-[2-(aminooxymethyl)-4,5-difluorophenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-amino-6-[2-(aminooxymethyl)-4,5-difluorophenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone?
The IUPAC name of [2-amino-6-[2-(aminooxymethyl)-4,5-difluorophenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone (CID 56943776) is [2-amino-6-[2-(aminooxymethyl)-4,5-difluorophenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone.
What is the SMILES notation for [2-amino-6-[2-(aminooxymethyl)-4,5-difluorophenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone?
The canonical SMILES for [2-amino-6-[2-(aminooxymethyl)-4,5-difluorophenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone is NOCc1cc(F)c(F)cc1-c1ccc2nc(N)nc(C(=O)N3Cc4ccccc4C3)c2c1.
What is the InChIKey of [2-amino-6-[2-(aminooxymethyl)-4,5-difluorophenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone?
The InChIKey is VINCHMBSAJGOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F2N5O2/c25-19-8-16(12-33-28)17(9-20(19)26)13-5-6-21-18(7-13)22(30-24(27)29-21)23(32)31-10-14-3-1-2-4-15(14)11-31/h1-9H,10-12,28H2,(H2,27,29,30).
What are the key properties of [2-amino-6-[2-(aminooxymethyl)-4,5-difluorophenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone?
[2-amino-6-[2-(aminooxymethyl)-4,5-difluorophenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone has a molecular weight of 447.45 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-6-[2-(aminooxymethyl)-4,5-difluorophenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone is sourced from PubChem (CID 56943776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).