5-[[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

C28H27FN6O3 — CID 163290850

IUPAC5-[[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)ncc3cc2F)cnc2c1NCCO2
InChIInChI=1S/C28H27FN6O3/c1-15-21(12-31-25-24(15)30-6-7-38-25)20-10-23-16(9-22(20)29)11-32-27(34-23)33-18-4-5-19-17(8-18)13-35(26(19)36)14-28(2,3)37/h4-5,8-12,30,37H,6-7,13-14H2,1-3H3,(H,32,33,34)
InChIKeyQPCQQJFXZOVEFH-UHFFFAOYSA-N
MW514.56 g/mol
LogP4.41
Rot. Bonds5

About 5-[[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-[[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 163290850) has the molecular formula C28H27FN6O3 and a molecular weight of 514.56 g/mol. Its IUPAC name is 5-[[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-[[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 CID163290850
Molecular FormulaC28H27FN6O3
Molecular Weight514.56 g/mol
Exact Mass514.21
IUPAC Name5-[[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)ncc3cc2F)cnc2c1NCCO2
InChIInChI=1S/C28H27FN6O3/c1-15-21(12-31-25-24(15)30-6-7-38-25)20-10-23-16(9-22(20)29)11-32-27(34-23)33-18-4-5-19-17(8-18)13-35(26(19)36)14-28(2,3)37/h4-5,8-12,30,37H,6-7,13-14H2,1-3H3,(H,32,33,34)
InChIKeyQPCQQJFXZOVEFH-UHFFFAOYSA-N
XLogP4.41
TPSA112.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.56
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 5-[[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-[[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-[[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 163290850) is 5-[[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-[[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-[[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)ncc3cc2F)cnc2c1NCCO2.
What is the InChIKey of 5-[[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 QPCQQJFXZOVEFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN6O3/c1-15-21(12-31-25-24(15)30-6-7-38-25)20-10-23-16(9-22(20)29)11-32-27(34-23)33-18-4-5-19-17(8-18)13-35(26(19)36)14-28(2,3)37/h4-5,8-12,30,37H,6-7,13-14H2,1-3H3,(H,32,33,34).
What are the key properties of 5-[[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-[[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 514.56 g/mol, XLogP of 4.41, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[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 163290850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).