5-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]-2-methyl-3H-isoindol-1-one

C25H22FN7O2 — CID 163290824

IUPAC5-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]-2-methyl-3H-isoindol-1-one
SMILESCc1c(-c2cc3nc(Nc4ccc5c(c4)CN(C)C5=O)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C25H22FN7O2/c1-12-17(9-29-23-22(12)28-5-6-35-23)16-8-19-18(21(27)20(16)26)10-30-25(32-19)31-14-3-4-15-13(7-14)11-33(2)24(15)34/h3-4,7-10,28H,5-6,11,27H2,1-2H3,(H,30,31,32)
InChIKeyGCYJOAPZVYGUPL-UHFFFAOYSA-N
MW471.50 g/mol
LogP3.86
Rot. Bonds3

About 5-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]-2-methyl-3H-isoindol-1-one

5-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]-2-methyl-3H-isoindol-1-one (PubChem CID 163290824) has the molecular formula C25H22FN7O2 and a molecular weight of 471.50 g/mol. Its IUPAC name is 5-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]-2-methyl-3H-isoindol-1-one.

Molecular Properties

Compound Name5-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]-2-methyl-3H-isoindol-1-one
PubChem CID163290824
Molecular FormulaC25H22FN7O2
Molecular Weight471.50 g/mol
Exact Mass471.18
IUPAC Name5-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]-2-methyl-3H-isoindol-1-one
SMILESCc1c(-c2cc3nc(Nc4ccc5c(c4)CN(C)C5=O)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C25H22FN7O2/c1-12-17(9-29-23-22(12)28-5-6-35-23)16-8-19-18(21(27)20(16)26)10-30-25(32-19)31-14-3-4-15-13(7-14)11-33(2)24(15)34/h3-4,7-10,28H,5-6,11,27H2,1-2H3,(H,30,31,32)
InChIKeyGCYJOAPZVYGUPL-UHFFFAOYSA-N
XLogP3.86
TPSA118.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.50
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]-2-methyl-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]-2-methyl-3H-isoindol-1-one?
The IUPAC name of 5-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]-2-methyl-3H-isoindol-1-one (CID 163290824) is 5-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]-2-methyl-3H-isoindol-1-one.
What is the SMILES notation for 5-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]-2-methyl-3H-isoindol-1-one?
The canonical SMILES for 5-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]-2-methyl-3H-isoindol-1-one is Cc1c(-c2cc3nc(Nc4ccc5c(c4)CN(C)C5=O)ncc3c(N)c2F)cnc2c1NCCO2.
What is the InChIKey of 5-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]-2-methyl-3H-isoindol-1-one?
The InChIKey is GCYJOAPZVYGUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN7O2/c1-12-17(9-29-23-22(12)28-5-6-35-23)16-8-19-18(21(27)20(16)26)10-30-25(32-19)31-14-3-4-15-13(7-14)11-33(2)24(15)34/h3-4,7-10,28H,5-6,11,27H2,1-2H3,(H,30,31,32).
What are the key properties of 5-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]-2-methyl-3H-isoindol-1-one?
5-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]-2-methyl-3H-isoindol-1-one has a molecular weight of 471.50 g/mol, XLogP of 3.86, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]-2-methyl-3H-isoindol-1-one is sourced from PubChem (CID 163290824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).