4-[3-(quinazolin-4-ylamino)propyl]-1,4-benzoxazin-3-one

C19H18N4O2 — CID 133330593

IUPAC4-[3-(quinazolin-4-ylamino)propyl]-1,4-benzoxazin-3-one
SMILESO=C1COc2ccccc2N1CCCNc1ncnc2ccccc12
InChIInChI=1S/C19H18N4O2/c24-18-12-25-17-9-4-3-8-16(17)23(18)11-5-10-20-19-14-6-1-2-7-15(14)21-13-22-19/h1-4,6-9,13H,5,10-12H2,(H,20,21,22)
InChIKeyKOKPUPOADMYXNF-UHFFFAOYSA-N
MW334.38 g/mol
LogP2.86
Rot. Bonds5

About 4-[3-(quinazolin-4-ylamino)propyl]-1,4-benzoxazin-3-one

4-[3-(quinazolin-4-ylamino)propyl]-1,4-benzoxazin-3-one (PubChem CID 133330593) has the molecular formula C19H18N4O2 and a molecular weight of 334.38 g/mol. Its IUPAC name is 4-[3-(quinazolin-4-ylamino)propyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[3-(quinazolin-4-ylamino)propyl]-1,4-benzoxazin-3-one
PubChem CID133330593
Molecular FormulaC19H18N4O2
Molecular Weight334.38 g/mol
Exact Mass334.14
IUPAC Name4-[3-(quinazolin-4-ylamino)propyl]-1,4-benzoxazin-3-one
SMILESO=C1COc2ccccc2N1CCCNc1ncnc2ccccc12
InChIInChI=1S/C19H18N4O2/c24-18-12-25-17-9-4-3-8-16(17)23(18)11-5-10-20-19-14-6-1-2-7-15(14)21-13-22-19/h1-4,6-9,13H,5,10-12H2,(H,20,21,22)
InChIKeyKOKPUPOADMYXNF-UHFFFAOYSA-N
XLogP2.86
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[3-(quinazolin-4-ylamino)propyl]-1,4-benzoxazin-3-one with MolForge

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

Launch Full Analysis

Related Compounds

4-[3-[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]propyl]-1,4-benzoxazin-3-one
CID 133330693
4-[3-[[3-(hydroxymethyl)quinolin-2-yl]amino]propyl]-1,4-benzoxazin-3-one
CID 133330607
4-[3-[(2-cyclopropylpyrimidin-4-yl)amino]propyl]-1,4-benzoxazin-3-one
CID 133330721
4-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propyl]-1,4-benzoxazin-3-one
CID 133330617
4-[3-(2-methylsulfonylanilino)propyl]-1,4-benzoxazin-3-one
CID 133330727
4-[3-[[3-(piperidine-1-carbonyl)-2-pyridinyl]amino]propyl]-1,4-benzoxazin-3-one
CID 133330580
2-[3-(3-oxo-1,4-benzoxazin-4-yl)propylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 133330590
4-[3-[(1-phenyltetrazol-5-yl)amino]propyl]-1,4-benzoxazin-3-one
CID 133330664
4-methoxy-N-[2-(3-oxo-1,4-benzoxazin-4-yl)ethyl]quinoline-3-carboxamide
CID 167794067
4-[3-[[6-(3-methylpiperidin-1-yl)pyrimidin-4-yl]amino]propyl]-1,4-benzoxazin-3-one
CID 133330739
(2S)-2-amino-3,3-dimethyl-N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]butanamide
CID 119800555
4-(3-oxo-1,4-benzoxazin-4-yl)butanoate
CID 7442942

Frequently Asked Questions

What is the IUPAC name of 4-[3-(quinazolin-4-ylamino)propyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-[3-(quinazolin-4-ylamino)propyl]-1,4-benzoxazin-3-one (CID 133330593) is 4-[3-(quinazolin-4-ylamino)propyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[3-(quinazolin-4-ylamino)propyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[3-(quinazolin-4-ylamino)propyl]-1,4-benzoxazin-3-one is O=C1COc2ccccc2N1CCCNc1ncnc2ccccc12.
What is the InChIKey of 4-[3-(quinazolin-4-ylamino)propyl]-1,4-benzoxazin-3-one?
The InChIKey is KOKPUPOADMYXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2/c24-18-12-25-17-9-4-3-8-16(17)23(18)11-5-10-20-19-14-6-1-2-7-15(14)21-13-22-19/h1-4,6-9,13H,5,10-12H2,(H,20,21,22).
What are the key properties of 4-[3-(quinazolin-4-ylamino)propyl]-1,4-benzoxazin-3-one?
4-[3-(quinazolin-4-ylamino)propyl]-1,4-benzoxazin-3-one has a molecular weight of 334.38 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(quinazolin-4-ylamino)propyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 133330593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).