1-[4-[2-[2-[2-fluoro-4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]acetyl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-methylphenyl]-1,3-diazinane-2,4-dione

C42H42FN9O4 — CID 177197837

About 1-[4-[2-[2-[2-fluoro-4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]acetyl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-methylphenyl]-1,3-diazinane-2,4-dione

1-[4-[2-[2-[2-fluoro-4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]acetyl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-methylphenyl]-1,3-diazinane-2,4-dione (PubChem CID 177197837) has the molecular formula C42H42FN9O4 and a molecular weight of 755.85 g/mol. Its IUPAC name is 1-[4-[2-[2-[2-fluoro-4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]acetyl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-methylphenyl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 1-[4-[2-[2-[2-fluoro-4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]acetyl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-methylphenyl]-1,3-diazinane-2,4-dione
• PubChem CID: 177197837
• Molecular Formula: C42H42FN9O4
• Molecular Weight: 755.85 g/mol
• Exact Mass: 755.33
• IUPAC Name: 1-[4-[2-[2-[2-fluoro-4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]acetyl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-methylphenyl]-1,3-diazinane-2,4-dione
• SMILES: Cc1cc(N2CCC3(CC2)CN(C(=O)Cc2ccc(Nc4ncc5ccc(-c6cnc7c(c6C)NCCO7)cc5n4)cc2F)C3)ccc1N1CCC(=O)NC1=O
• InChI: InChI=1S/C42H42FN9O4/c1-25-17-31(7-8-35(25)52-13-9-36(53)49-41(52)55)50-14-10-42(11-15-50)23-51(24-42)37(54)19-28-5-6-30(20-33(28)43)47-40-46-21-29-4-3-27(18-34(29)48-40)32-22-45-39-38(26(32)2)44-12-16-56-39/h3-8,17-18,20-22,44H,9-16,19,23-24H2,1-2H3,(H,46,47,48)(H,49,53,55)
• InChIKey: MEXSEDXGJCRPDA-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 144.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.85
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[2-[2-fluoro-4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]acetyl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-methylphenyl]-1,3-diazinane-2,4-dione?

The IUPAC name of 1-[4-[2-[2-[2-fluoro-4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]acetyl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-methylphenyl]-1,3-diazinane-2,4-dione (CID 177197837) is 1-[4-[2-[2-[2-fluoro-4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]acetyl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-methylphenyl]-1,3-diazinane-2,4-dione.

What is the SMILES notation for 1-[4-[2-[2-[2-fluoro-4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]acetyl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-methylphenyl]-1,3-diazinane-2,4-dione?

The canonical SMILES for 1-[4-[2-[2-[2-fluoro-4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]acetyl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-methylphenyl]-1,3-diazinane-2,4-dione is Cc1cc(N2CCC3(CC2)CN(C(=O)Cc2ccc(Nc4ncc5ccc(-c6cnc7c(c6C)NCCO7)cc5n4)cc2F)C3)ccc1N1CCC(=O)NC1=O.

What is the InChIKey of 1-[4-[2-[2-[2-fluoro-4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]acetyl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-methylphenyl]-1,3-diazinane-2,4-dione?

The InChIKey is MEXSEDXGJCRPDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42FN9O4/c1-25-17-31(7-8-35(25)52-13-9-36(53)49-41(52)55)50-14-10-42(11-15-50)23-51(24-42)37(54)19-28-5-6-30(20-33(28)43)47-40-46-21-29-4-3-27(18-34(29)48-40)32-22-45-39-38(26(32)2)44-12-16-56-39/h3-8,17-18,20-22,44H,9-16,19,23-24H2,1-2H3,(H,46,47,48)(H,49,53,55).

What are the key properties of 1-[4-[2-[2-[2-fluoro-4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]acetyl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-methylphenyl]-1,3-diazinane-2,4-dione?

1-[4-[2-[2-[2-fluoro-4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]acetyl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-methylphenyl]-1,3-diazinane-2,4-dione has a molecular weight of 755.85 g/mol, XLogP of 6.11, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[2-[2-fluoro-4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]acetyl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-methylphenyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 177197837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).