2-[[2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-ylidene]amino]oxyacetic acid

C23H22FN5O4 — CID 74943084

IUPAC2-[[2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-ylidene]amino]oxyacetic acid
SMILESCOc1cccc(-c2cc(F)ccc2C2CC(=NOCC(=O)O)c3c(C)nc(N)nc3C2)n1
InChIInChI=1S/C23H22FN5O4/c1-12-22-18(28-23(25)26-12)8-13(9-19(22)29-33-11-21(30)31)15-7-6-14(24)10-16(15)17-4-3-5-20(27-17)32-2/h3-7,10,13H,8-9,11H2,1-2H3,(H,30,31)(H2,25,26,28)
InChIKeyNGNGBWVKMNXKCQ-UHFFFAOYSA-N
MW451.46 g/mol
LogP3.11
Rot. Bonds6

About 2-[[2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-ylidene]amino]oxyacetic acid

2-[[2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-ylidene]amino]oxyacetic acid (PubChem CID 74943084) has the molecular formula C23H22FN5O4 and a molecular weight of 451.46 g/mol. Its IUPAC name is 2-[[2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-ylidene]amino]oxyacetic acid.

Molecular Properties

Compound Name2-[[2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-ylidene]amino]oxyacetic acid
PubChem CID74943084
Molecular FormulaC23H22FN5O4
Molecular Weight451.46 g/mol
Exact Mass451.17
IUPAC Name2-[[2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-ylidene]amino]oxyacetic acid
SMILESCOc1cccc(-c2cc(F)ccc2C2CC(=NOCC(=O)O)c3c(C)nc(N)nc3C2)n1
InChIInChI=1S/C23H22FN5O4/c1-12-22-18(28-23(25)26-12)8-13(9-19(22)29-33-11-21(30)31)15-7-6-14(24)10-16(15)17-4-3-5-20(27-17)32-2/h3-7,10,13H,8-9,11H2,1-2H3,(H,30,31)(H2,25,26,28)
InChIKeyNGNGBWVKMNXKCQ-UHFFFAOYSA-N
XLogP3.11
TPSA132.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.46
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[[2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-ylidene]amino]oxyacetic acid 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-[[2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-ylidene]amino]oxyacetic acid?
The IUPAC name of 2-[[2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-ylidene]amino]oxyacetic acid (CID 74943084) is 2-[[2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-ylidene]amino]oxyacetic acid.
What is the SMILES notation for 2-[[2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-ylidene]amino]oxyacetic acid?
The canonical SMILES for 2-[[2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-ylidene]amino]oxyacetic acid is COc1cccc(-c2cc(F)ccc2C2CC(=NOCC(=O)O)c3c(C)nc(N)nc3C2)n1.
What is the InChIKey of 2-[[2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-ylidene]amino]oxyacetic acid?
The InChIKey is NGNGBWVKMNXKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O4/c1-12-22-18(28-23(25)26-12)8-13(9-19(22)29-33-11-21(30)31)15-7-6-14(24)10-16(15)17-4-3-5-20(27-17)32-2/h3-7,10,13H,8-9,11H2,1-2H3,(H,30,31)(H2,25,26,28).
What are the key properties of 2-[[2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-ylidene]amino]oxyacetic acid?
2-[[2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-ylidene]amino]oxyacetic acid has a molecular weight of 451.46 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-amino-7-[4-fluoro-2-(6-methoxy-2-pyridinyl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-ylidene]amino]oxyacetic acid is sourced from PubChem (CID 74943084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).