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-(2-hydroxy-2-methylpropyl)-3H-isoindol-1-one

C28H28FN7O3 — CID 163290904

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-(2-hydroxy-2-methylpropyl)-3H-isoindol-1-one
SMILESCc1c(-c2cc3nc(Nc4ccc5c(c4)CN(CC(C)(C)O)C5=O)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C28H28FN7O3/c1-14-19(10-32-25-24(14)31-6-7-39-25)18-9-21-20(23(30)22(18)29)11-33-27(35-21)34-16-4-5-17-15(8-16)12-36(26(17)37)13-28(2,3)38/h4-5,8-11,31,38H,6-7,12-13,30H2,1-3H3,(H,33,34,35)
InChIKeyOJUKZXQJFVMFNE-UHFFFAOYSA-N
MW529.58 g/mol
LogP4.00
Rot. Bonds5

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-(2-hydroxy-2-methylpropyl)-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-(2-hydroxy-2-methylpropyl)-3H-isoindol-1-one (PubChem CID 163290904) has the molecular formula C28H28FN7O3 and a molecular weight of 529.58 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-(2-hydroxy-2-methylpropyl)-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-(2-hydroxy-2-methylpropyl)-3H-isoindol-1-one
PubChem CID163290904
Molecular FormulaC28H28FN7O3
Molecular Weight529.58 g/mol
Exact Mass529.22
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-(2-hydroxy-2-methylpropyl)-3H-isoindol-1-one
SMILESCc1c(-c2cc3nc(Nc4ccc5c(c4)CN(CC(C)(C)O)C5=O)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C28H28FN7O3/c1-14-19(10-32-25-24(14)31-6-7-39-25)18-9-21-20(23(30)22(18)29)11-33-27(35-21)34-16-4-5-17-15(8-16)12-36(26(17)37)13-28(2,3)38/h4-5,8-11,31,38H,6-7,12-13,30H2,1-3H3,(H,33,34,35)
InChIKeyOJUKZXQJFVMFNE-UHFFFAOYSA-N
XLogP4.00
TPSA138.52 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.58
LogP ≤ 54.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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-(2-hydroxy-2-methylpropyl)-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-(2-hydroxy-2-methylpropyl)-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-(2-hydroxy-2-methylpropyl)-3H-isoindol-1-one (CID 163290904) 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-(2-hydroxy-2-methylpropyl)-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-(2-hydroxy-2-methylpropyl)-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-(2-hydroxy-2-methylpropyl)-3H-isoindol-1-one is Cc1c(-c2cc3nc(Nc4ccc5c(c4)CN(CC(C)(C)O)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-(2-hydroxy-2-methylpropyl)-3H-isoindol-1-one?
The InChIKey is OJUKZXQJFVMFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN7O3/c1-14-19(10-32-25-24(14)31-6-7-39-25)18-9-21-20(23(30)22(18)29)11-33-27(35-21)34-16-4-5-17-15(8-16)12-36(26(17)37)13-28(2,3)38/h4-5,8-11,31,38H,6-7,12-13,30H2,1-3H3,(H,33,34,35).
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-(2-hydroxy-2-methylpropyl)-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-(2-hydroxy-2-methylpropyl)-3H-isoindol-1-one has a molecular weight of 529.58 g/mol, XLogP of 4.00, 5 rotatable bonds, 4 hydrogen bond donors, and 9 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-(2-hydroxy-2-methylpropyl)-3H-isoindol-1-one is sourced from PubChem (CID 163290904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).