1-[2-methyl-4-[2-[(E)-7-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]hept-6-en-3-yl]-2,7-diazaspiro[3.5]nonan-7-yl]phenyl]-1,3-diazinane-2,4-dione

C47H53N9O3 — CID 177197622

About 1-[2-methyl-4-[2-[(E)-7-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]hept-6-en-3-yl]-2,7-diazaspiro[3.5]nonan-7-yl]phenyl]-1,3-diazinane-2,4-dione

1-[2-methyl-4-[2-[(E)-7-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]hept-6-en-3-yl]-2,7-diazaspiro[3.5]nonan-7-yl]phenyl]-1,3-diazinane-2,4-dione (PubChem CID 177197622) has the molecular formula C47H53N9O3 and a molecular weight of 792.00 g/mol. Its IUPAC name is 1-[2-methyl-4-[2-[(E)-7-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]hept-6-en-3-yl]-2,7-diazaspiro[3.5]nonan-7-yl]phenyl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 1-[2-methyl-4-[2-[(E)-7-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]hept-6-en-3-yl]-2,7-diazaspiro[3.5]nonan-7-yl]phenyl]-1,3-diazinane-2,4-dione
• PubChem CID: 177197622
• Molecular Formula: C47H53N9O3
• Molecular Weight: 792.00 g/mol
• Exact Mass: 791.43
• IUPAC Name: 1-[2-methyl-4-[2-[(E)-7-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]hept-6-en-3-yl]-2,7-diazaspiro[3.5]nonan-7-yl]phenyl]-1,3-diazinane-2,4-dione
• SMILES: CCC(CC/C=C/c1ccc(Nc2ncc3ccc(-c4cnc5c(c4C)NCCO5)cc3n2)cc1)N1CC2(CCN(c3ccc(N4CCC(=O)NC4=O)c(C)c3)CC2)C1
• InChI: InChI=1S/C47H53N9O3/c1-4-37(55-29-47(30-55)18-22-54(23-19-47)38-15-16-41(31(2)25-38)56-21-17-42(57)53-46(56)58)8-6-5-7-33-9-13-36(14-10-33)51-45-50-27-35-12-11-34(26-40(35)52-45)39-28-49-44-43(32(39)3)48-20-24-59-44/h5,7,9-16,25-28,37,48H,4,6,8,17-24,29-30H2,1-3H3,(H,50,51,52)(H,53,57,58)/b7-5+
• InChIKey: ZMIPCKDAIMIQOS-FNORWQNLSA-N
• XLogP: 8.48
• TPSA: 127.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.00
LogP ≤ 5	8.48
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-[2-methyl-4-[2-[(E)-7-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]hept-6-en-3-yl]-2,7-diazaspiro[3.5]nonan-7-yl]phenyl]-1,3-diazinane-2,4-dione?

The IUPAC name of 1-[2-methyl-4-[2-[(E)-7-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]hept-6-en-3-yl]-2,7-diazaspiro[3.5]nonan-7-yl]phenyl]-1,3-diazinane-2,4-dione (CID 177197622) is 1-[2-methyl-4-[2-[(E)-7-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]hept-6-en-3-yl]-2,7-diazaspiro[3.5]nonan-7-yl]phenyl]-1,3-diazinane-2,4-dione.

What is the SMILES notation for 1-[2-methyl-4-[2-[(E)-7-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]hept-6-en-3-yl]-2,7-diazaspiro[3.5]nonan-7-yl]phenyl]-1,3-diazinane-2,4-dione?

The canonical SMILES for 1-[2-methyl-4-[2-[(E)-7-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]hept-6-en-3-yl]-2,7-diazaspiro[3.5]nonan-7-yl]phenyl]-1,3-diazinane-2,4-dione is CCC(CC/C=C/c1ccc(Nc2ncc3ccc(-c4cnc5c(c4C)NCCO5)cc3n2)cc1)N1CC2(CCN(c3ccc(N4CCC(=O)NC4=O)c(C)c3)CC2)C1.

What is the InChIKey of 1-[2-methyl-4-[2-[(E)-7-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]hept-6-en-3-yl]-2,7-diazaspiro[3.5]nonan-7-yl]phenyl]-1,3-diazinane-2,4-dione?

The InChIKey is ZMIPCKDAIMIQOS-FNORWQNLSA-N. The full InChI is InChI=1S/C47H53N9O3/c1-4-37(55-29-47(30-55)18-22-54(23-19-47)38-15-16-41(31(2)25-38)56-21-17-42(57)53-46(56)58)8-6-5-7-33-9-13-36(14-10-33)51-45-50-27-35-12-11-34(26-40(35)52-45)39-28-49-44-43(32(39)3)48-20-24-59-44/h5,7,9-16,25-28,37,48H,4,6,8,17-24,29-30H2,1-3H3,(H,50,51,52)(H,53,57,58)/b7-5+.

What are the key properties of 1-[2-methyl-4-[2-[(E)-7-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]hept-6-en-3-yl]-2,7-diazaspiro[3.5]nonan-7-yl]phenyl]-1,3-diazinane-2,4-dione?

1-[2-methyl-4-[2-[(E)-7-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]hept-6-en-3-yl]-2,7-diazaspiro[3.5]nonan-7-yl]phenyl]-1,3-diazinane-2,4-dione has a molecular weight of 792.00 g/mol, XLogP of 8.48, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-methyl-4-[2-[(E)-7-[4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]phenyl]hept-6-en-3-yl]-2,7-diazaspiro[3.5]nonan-7-yl]phenyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 177197622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).