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

C45H49FN8O2 — CID 177197735

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

3-[3-fluoro-4-[1-[[1-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]-6-methylidenepiperidin-2-one (PubChem CID 177197735) has the molecular formula C45H49FN8O2 and a molecular weight of 752.94 g/mol. Its IUPAC name is 3-[3-fluoro-4-[1-[[1-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]-6-methylidenepiperidin-2-one.

Molecular Properties

• Compound Name: 3-[3-fluoro-4-[1-[[1-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]-6-methylidenepiperidin-2-one
• PubChem CID: 177197735
• Molecular Formula: C45H49FN8O2
• Molecular Weight: 752.94 g/mol
• Exact Mass: 752.40
• IUPAC Name: 3-[3-fluoro-4-[1-[[1-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]-6-methylidenepiperidin-2-one
• SMILES: C=C1CCC(c2ccc(C3CCN(CC4CCN(c5ccc(Nc6ncc7ccc(-c8cnc9c(c8C)NCCO9)cc7n6)cc5)CC4)CC3)c(F)c2)C(=O)N1
• InChI: InChI=1S/C45H49FN8O2/c1-28-3-11-38(43(55)50-28)32-6-12-37(40(46)23-32)31-15-18-53(19-16-31)27-30-13-20-54(21-14-30)36-9-7-35(8-10-36)51-45-49-25-34-5-4-33(24-41(34)52-45)39-26-48-44-42(29(39)2)47-17-22-56-44/h4-10,12,23-26,30-31,38,47H,1,3,11,13-22,27H2,2H3,(H,50,55)(H,49,51,52)
• InChIKey: SABXIZVKJCQDER-UHFFFAOYSA-N
• XLogP: 8.29
• TPSA: 107.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.94
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-[1-[[1-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]-6-methylidenepiperidin-2-one?

The IUPAC name of 3-[3-fluoro-4-[1-[[1-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]-6-methylidenepiperidin-2-one (CID 177197735) is 3-[3-fluoro-4-[1-[[1-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]-6-methylidenepiperidin-2-one.

What is the SMILES notation for 3-[3-fluoro-4-[1-[[1-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]-6-methylidenepiperidin-2-one?

The canonical SMILES for 3-[3-fluoro-4-[1-[[1-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]-6-methylidenepiperidin-2-one is C=C1CCC(c2ccc(C3CCN(CC4CCN(c5ccc(Nc6ncc7ccc(-c8cnc9c(c8C)NCCO9)cc7n6)cc5)CC4)CC3)c(F)c2)C(=O)N1.

What is the InChIKey of 3-[3-fluoro-4-[1-[[1-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]-6-methylidenepiperidin-2-one?

The InChIKey is SABXIZVKJCQDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H49FN8O2/c1-28-3-11-38(43(55)50-28)32-6-12-37(40(46)23-32)31-15-18-53(19-16-31)27-30-13-20-54(21-14-30)36-9-7-35(8-10-36)51-45-49-25-34-5-4-33(24-41(34)52-45)39-26-48-44-42(29(39)2)47-17-22-56-44/h4-10,12,23-26,30-31,38,47H,1,3,11,13-22,27H2,2H3,(H,50,55)(H,49,51,52).

What are the key properties of 3-[3-fluoro-4-[1-[[1-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]-6-methylidenepiperidin-2-one?

3-[3-fluoro-4-[1-[[1-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]-6-methylidenepiperidin-2-one has a molecular weight of 752.94 g/mol, XLogP of 8.29, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-fluoro-4-[1-[[1-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]-6-methylidenepiperidin-2-one is sourced from PubChem (CID 177197735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).