3-[4-[3-[4-[2-[2-fluoro-4-[[(3Z)-4-[2-methyl-4-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)phenyl]buta-1,3-dien-2-yl]amino]phenyl]acetyl]piperazin-1-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione

C45H48FN7O4 — CID 177198061

About 3-[4-[3-[4-[2-[2-fluoro-4-[[(3Z)-4-[2-methyl-4-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)phenyl]buta-1,3-dien-2-yl]amino]phenyl]acetyl]piperazin-1-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione

3-[4-[3-[4-[2-[2-fluoro-4-[[(3Z)-4-[2-methyl-4-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)phenyl]buta-1,3-dien-2-yl]amino]phenyl]acetyl]piperazin-1-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione (PubChem CID 177198061) has the molecular formula C45H48FN7O4 and a molecular weight of 769.92 g/mol. Its IUPAC name is 3-[4-[3-[4-[2-[2-fluoro-4-[[(3Z)-4-[2-methyl-4-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)phenyl]buta-1,3-dien-2-yl]amino]phenyl]acetyl]piperazin-1-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[3-[4-[2-[2-fluoro-4-[[(3Z)-4-[2-methyl-4-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)phenyl]buta-1,3-dien-2-yl]amino]phenyl]acetyl]piperazin-1-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione
• PubChem CID: 177198061
• Molecular Formula: C45H48FN7O4
• Molecular Weight: 769.92 g/mol
• Exact Mass: 769.38
• IUPAC Name: 3-[4-[3-[4-[2-[2-fluoro-4-[[(3Z)-4-[2-methyl-4-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)phenyl]buta-1,3-dien-2-yl]amino]phenyl]acetyl]piperazin-1-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione
• SMILES: C=C(/C=C\c1ccc(-c2cnc3c(c2C)NCCO3)cc1C)Nc1ccc(CC(=O)N2CCN(C3CN(c4ccc(C5CCC(=O)NC5=O)cc4)C3)CC2)c(F)c1
• InChI: InChI=1S/C45H48FN7O4/c1-28-22-33(39-25-48-45-43(30(39)3)47-16-21-57-45)7-6-31(28)5-4-29(2)49-35-11-8-34(40(46)24-35)23-42(55)52-19-17-51(18-20-52)37-26-53(27-37)36-12-9-32(10-13-36)38-14-15-41(54)50-44(38)56/h4-13,22,24-25,37-38,47,49H,2,14-21,23,26-27H2,1,3H3,(H,50,54,56)/b5-4-
• InChIKey: IRYQRDMILWQGAM-PLNGDYQASA-N
• XLogP: 6.04
• TPSA: 119.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.92
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[4-[2-[2-fluoro-4-[[(3Z)-4-[2-methyl-4-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)phenyl]buta-1,3-dien-2-yl]amino]phenyl]acetyl]piperazin-1-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[3-[4-[2-[2-fluoro-4-[[(3Z)-4-[2-methyl-4-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)phenyl]buta-1,3-dien-2-yl]amino]phenyl]acetyl]piperazin-1-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione (CID 177198061) is 3-[4-[3-[4-[2-[2-fluoro-4-[[(3Z)-4-[2-methyl-4-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)phenyl]buta-1,3-dien-2-yl]amino]phenyl]acetyl]piperazin-1-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[3-[4-[2-[2-fluoro-4-[[(3Z)-4-[2-methyl-4-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)phenyl]buta-1,3-dien-2-yl]amino]phenyl]acetyl]piperazin-1-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[3-[4-[2-[2-fluoro-4-[[(3Z)-4-[2-methyl-4-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)phenyl]buta-1,3-dien-2-yl]amino]phenyl]acetyl]piperazin-1-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione is C=C(/C=C\c1ccc(-c2cnc3c(c2C)NCCO3)cc1C)Nc1ccc(CC(=O)N2CCN(C3CN(c4ccc(C5CCC(=O)NC5=O)cc4)C3)CC2)c(F)c1.

What is the InChIKey of 3-[4-[3-[4-[2-[2-fluoro-4-[[(3Z)-4-[2-methyl-4-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)phenyl]buta-1,3-dien-2-yl]amino]phenyl]acetyl]piperazin-1-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione?

The InChIKey is IRYQRDMILWQGAM-PLNGDYQASA-N. The full InChI is InChI=1S/C45H48FN7O4/c1-28-22-33(39-25-48-45-43(30(39)3)47-16-21-57-45)7-6-31(28)5-4-29(2)49-35-11-8-34(40(46)24-35)23-42(55)52-19-17-51(18-20-52)37-26-53(27-37)36-12-9-32(10-13-36)38-14-15-41(54)50-44(38)56/h4-13,22,24-25,37-38,47,49H,2,14-21,23,26-27H2,1,3H3,(H,50,54,56)/b5-4-.

What are the key properties of 3-[4-[3-[4-[2-[2-fluoro-4-[[(3Z)-4-[2-methyl-4-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)phenyl]buta-1,3-dien-2-yl]amino]phenyl]acetyl]piperazin-1-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione?

3-[4-[3-[4-[2-[2-fluoro-4-[[(3Z)-4-[2-methyl-4-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)phenyl]buta-1,3-dien-2-yl]amino]phenyl]acetyl]piperazin-1-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione has a molecular weight of 769.92 g/mol, XLogP of 6.04, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-[4-[2-[2-fluoro-4-[[(3Z)-4-[2-methyl-4-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)phenyl]buta-1,3-dien-2-yl]amino]phenyl]acetyl]piperazin-1-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 177198061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).