3-[5-[(3-fluoro-2-pyridinyl)methoxy]-2-methylphenyl]-8-iodo-1,4-dihydroquinazolin-2-one

C21H17FIN3O2 — CID 90059352

IUPAC3-[5-[(3-fluoro-2-pyridinyl)methoxy]-2-methylphenyl]-8-iodo-1,4-dihydroquinazolin-2-one
SMILESCc1ccc(OCc2ncccc2F)cc1N1Cc2cccc(I)c2NC1=O
InChIInChI=1S/C21H17FIN3O2/c1-13-7-8-15(28-12-18-16(22)5-3-9-24-18)10-19(13)26-11-14-4-2-6-17(23)20(14)25-21(26)27/h2-10H,11-12H2,1H3,(H,25,27)
InChIKeyMMMGXKOKKIGZPH-UHFFFAOYSA-N
MW489.29 g/mol
LogP5.26
Rot. Bonds4

About 3-[5-[(3-fluoro-2-pyridinyl)methoxy]-2-methylphenyl]-8-iodo-1,4-dihydroquinazolin-2-one

3-[5-[(3-fluoro-2-pyridinyl)methoxy]-2-methylphenyl]-8-iodo-1,4-dihydroquinazolin-2-one (PubChem CID 90059352) has the molecular formula C21H17FIN3O2 and a molecular weight of 489.29 g/mol. Its IUPAC name is 3-[5-[(3-fluoro-2-pyridinyl)methoxy]-2-methylphenyl]-8-iodo-1,4-dihydroquinazolin-2-one.

Molecular Properties

Compound Name3-[5-[(3-fluoro-2-pyridinyl)methoxy]-2-methylphenyl]-8-iodo-1,4-dihydroquinazolin-2-one
PubChem CID90059352
Molecular FormulaC21H17FIN3O2
Molecular Weight489.29 g/mol
Exact Mass489.03
IUPAC Name3-[5-[(3-fluoro-2-pyridinyl)methoxy]-2-methylphenyl]-8-iodo-1,4-dihydroquinazolin-2-one
SMILESCc1ccc(OCc2ncccc2F)cc1N1Cc2cccc(I)c2NC1=O
InChIInChI=1S/C21H17FIN3O2/c1-13-7-8-15(28-12-18-16(22)5-3-9-24-18)10-19(13)26-11-14-4-2-6-17(23)20(14)25-21(26)27/h2-10H,11-12H2,1H3,(H,25,27)
InChIKeyMMMGXKOKKIGZPH-UHFFFAOYSA-N
XLogP5.26
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.29
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(3-fluoro-2-pyridinyl)methoxy]-2-methylphenyl]-8-iodo-1,4-dihydroquinazolin-2-one?
The IUPAC name of 3-[5-[(3-fluoro-2-pyridinyl)methoxy]-2-methylphenyl]-8-iodo-1,4-dihydroquinazolin-2-one (CID 90059352) is 3-[5-[(3-fluoro-2-pyridinyl)methoxy]-2-methylphenyl]-8-iodo-1,4-dihydroquinazolin-2-one.
What is the SMILES notation for 3-[5-[(3-fluoro-2-pyridinyl)methoxy]-2-methylphenyl]-8-iodo-1,4-dihydroquinazolin-2-one?
The canonical SMILES for 3-[5-[(3-fluoro-2-pyridinyl)methoxy]-2-methylphenyl]-8-iodo-1,4-dihydroquinazolin-2-one is Cc1ccc(OCc2ncccc2F)cc1N1Cc2cccc(I)c2NC1=O.
What is the InChIKey of 3-[5-[(3-fluoro-2-pyridinyl)methoxy]-2-methylphenyl]-8-iodo-1,4-dihydroquinazolin-2-one?
The InChIKey is MMMGXKOKKIGZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FIN3O2/c1-13-7-8-15(28-12-18-16(22)5-3-9-24-18)10-19(13)26-11-14-4-2-6-17(23)20(14)25-21(26)27/h2-10H,11-12H2,1H3,(H,25,27).
What are the key properties of 3-[5-[(3-fluoro-2-pyridinyl)methoxy]-2-methylphenyl]-8-iodo-1,4-dihydroquinazolin-2-one?
3-[5-[(3-fluoro-2-pyridinyl)methoxy]-2-methylphenyl]-8-iodo-1,4-dihydroquinazolin-2-one has a molecular weight of 489.29 g/mol, XLogP of 5.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(3-fluoro-2-pyridinyl)methoxy]-2-methylphenyl]-8-iodo-1,4-dihydroquinazolin-2-one is sourced from PubChem (CID 90059352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).