ethane;3-[4-[3-[4-[2-[2-fluoro-4-[[6-[(2E,4E)-2-(6-methyl-3,4-dihydro-2H-1,4-oxazin-5-yl)hepta-2,4-dien-3-yl]-7,8-dihydro-5H-2,6-naphthyridin-3-yl]amino]phenyl]acetyl]piperazin-1-yl]azetidin-1-yl]-3-phosphanylphenyl]piperidine-2,6-dione

C48H62FN8O4P — CID 177364349

About ethane;3-[4-[3-[4-[2-[2-fluoro-4-[[6-[(2E,4E)-2-(6-methyl-3,4-dihydro-2H-1,4-oxazin-5-yl)hepta-2,4-dien-3-yl]-7,8-dihydro-5H-2,6-naphthyridin-3-yl]amino]phenyl]acetyl]piperazin-1-yl]azetidin-1-yl]-3-phosphanylphenyl]piperidine-2,6-dione

ethane;3-[4-[3-[4-[2-[2-fluoro-4-[[6-[(2E,4E)-2-(6-methyl-3,4-dihydro-2H-1,4-oxazin-5-yl)hepta-2,4-dien-3-yl]-7,8-dihydro-5H-2,6-naphthyridin-3-yl]amino]phenyl]acetyl]piperazin-1-yl]azetidin-1-yl]-3-phosphanylphenyl]piperidine-2,6-dione (PubChem CID 177364349) has the molecular formula C48H62FN8O4P and a molecular weight of 865.05 g/mol. Its IUPAC name is ethane;3-[4-[3-[4-[2-[2-fluoro-4-[[6-[(2E,4E)-2-(6-methyl-3,4-dihydro-2H-1,4-oxazin-5-yl)hepta-2,4-dien-3-yl]-7,8-dihydro-5H-2,6-naphthyridin-3-yl]amino]phenyl]acetyl]piperazin-1-yl]azetidin-1-yl]-3-phosphanylphenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: ethane;3-[4-[3-[4-[2-[2-fluoro-4-[[6-[(2E,4E)-2-(6-methyl-3,4-dihydro-2H-1,4-oxazin-5-yl)hepta-2,4-dien-3-yl]-7,8-dihydro-5H-2,6-naphthyridin-3-yl]amino]phenyl]acetyl]piperazin-1-yl]azetidin-1-yl]-3-phosphanylphenyl]piperidine-2,6-dione
• PubChem CID: 177364349
• Molecular Formula: C48H62FN8O4P
• Molecular Weight: 865.05 g/mol
• Exact Mass: 864.46
• IUPAC Name: ethane;3-[4-[3-[4-[2-[2-fluoro-4-[[6-[(2E,4E)-2-(6-methyl-3,4-dihydro-2H-1,4-oxazin-5-yl)hepta-2,4-dien-3-yl]-7,8-dihydro-5H-2,6-naphthyridin-3-yl]amino]phenyl]acetyl]piperazin-1-yl]azetidin-1-yl]-3-phosphanylphenyl]piperidine-2,6-dione
• SMILES: CC.CC/C=C/C(=C(/C)C1=C(C)OCCN1)N1CCc2cnc(Nc3ccc(CC(=O)N4CCN(C5CN(c6ccc(C7CCC(=O)NC7=O)cc6P)C5)CC4)c(F)c3)cc2C1
• InChI: InChI=1S/C46H56FN8O4P.C2H6/c1-4-5-6-39(29(2)45-30(3)59-20-14-48-45)54-15-13-33-25-49-42(22-34(33)26-54)50-35-9-7-32(38(47)24-35)23-44(57)53-18-16-52(17-19-53)36-27-55(28-36)40-11-8-31(21-41(40)60)37-10-12-43(56)51-46(37)58;1-2/h5-9,11,21-22,24-25,36-37,48H,4,10,12-20,23,26-28,60H2,1-3H3,(H,49,50)(H,51,56,58);1-2H3/b6-5+,39-29+
• InChIKey: QVAJFUCIABUELX-QSRLYOFUSA-N
• XLogP: 6.04
• TPSA: 122.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	865.05
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;3-[4-[3-[4-[2-[2-fluoro-4-[[6-[(2E,4E)-2-(6-methyl-3,4-dihydro-2H-1,4-oxazin-5-yl)hepta-2,4-dien-3-yl]-7,8-dihydro-5H-2,6-naphthyridin-3-yl]amino]phenyl]acetyl]piperazin-1-yl]azetidin-1-yl]-3-phosphanylphenyl]piperidine-2,6-dione?

The IUPAC name of ethane;3-[4-[3-[4-[2-[2-fluoro-4-[[6-[(2E,4E)-2-(6-methyl-3,4-dihydro-2H-1,4-oxazin-5-yl)hepta-2,4-dien-3-yl]-7,8-dihydro-5H-2,6-naphthyridin-3-yl]amino]phenyl]acetyl]piperazin-1-yl]azetidin-1-yl]-3-phosphanylphenyl]piperidine-2,6-dione (CID 177364349) is ethane;3-[4-[3-[4-[2-[2-fluoro-4-[[6-[(2E,4E)-2-(6-methyl-3,4-dihydro-2H-1,4-oxazin-5-yl)hepta-2,4-dien-3-yl]-7,8-dihydro-5H-2,6-naphthyridin-3-yl]amino]phenyl]acetyl]piperazin-1-yl]azetidin-1-yl]-3-phosphanylphenyl]piperidine-2,6-dione.

What is the SMILES notation for ethane;3-[4-[3-[4-[2-[2-fluoro-4-[[6-[(2E,4E)-2-(6-methyl-3,4-dihydro-2H-1,4-oxazin-5-yl)hepta-2,4-dien-3-yl]-7,8-dihydro-5H-2,6-naphthyridin-3-yl]amino]phenyl]acetyl]piperazin-1-yl]azetidin-1-yl]-3-phosphanylphenyl]piperidine-2,6-dione?

The canonical SMILES for ethane;3-[4-[3-[4-[2-[2-fluoro-4-[[6-[(2E,4E)-2-(6-methyl-3,4-dihydro-2H-1,4-oxazin-5-yl)hepta-2,4-dien-3-yl]-7,8-dihydro-5H-2,6-naphthyridin-3-yl]amino]phenyl]acetyl]piperazin-1-yl]azetidin-1-yl]-3-phosphanylphenyl]piperidine-2,6-dione is CC.CC/C=C/C(=C(/C)C1=C(C)OCCN1)N1CCc2cnc(Nc3ccc(CC(=O)N4CCN(C5CN(c6ccc(C7CCC(=O)NC7=O)cc6P)C5)CC4)c(F)c3)cc2C1.

What is the InChIKey of ethane;3-[4-[3-[4-[2-[2-fluoro-4-[[6-[(2E,4E)-2-(6-methyl-3,4-dihydro-2H-1,4-oxazin-5-yl)hepta-2,4-dien-3-yl]-7,8-dihydro-5H-2,6-naphthyridin-3-yl]amino]phenyl]acetyl]piperazin-1-yl]azetidin-1-yl]-3-phosphanylphenyl]piperidine-2,6-dione?

The InChIKey is QVAJFUCIABUELX-QSRLYOFUSA-N. The full InChI is InChI=1S/C46H56FN8O4P.C2H6/c1-4-5-6-39(29(2)45-30(3)59-20-14-48-45)54-15-13-33-25-49-42(22-34(33)26-54)50-35-9-7-32(38(47)24-35)23-44(57)53-18-16-52(17-19-53)36-27-55(28-36)40-11-8-31(21-41(40)60)37-10-12-43(56)51-46(37)58;1-2/h5-9,11,21-22,24-25,36-37,48H,4,10,12-20,23,26-28,60H2,1-3H3,(H,49,50)(H,51,56,58);1-2H3/b6-5+,39-29+;.

What are the key properties of ethane;3-[4-[3-[4-[2-[2-fluoro-4-[[6-[(2E,4E)-2-(6-methyl-3,4-dihydro-2H-1,4-oxazin-5-yl)hepta-2,4-dien-3-yl]-7,8-dihydro-5H-2,6-naphthyridin-3-yl]amino]phenyl]acetyl]piperazin-1-yl]azetidin-1-yl]-3-phosphanylphenyl]piperidine-2,6-dione?

ethane;3-[4-[3-[4-[2-[2-fluoro-4-[[6-[(2E,4E)-2-(6-methyl-3,4-dihydro-2H-1,4-oxazin-5-yl)hepta-2,4-dien-3-yl]-7,8-dihydro-5H-2,6-naphthyridin-3-yl]amino]phenyl]acetyl]piperazin-1-yl]azetidin-1-yl]-3-phosphanylphenyl]piperidine-2,6-dione has a molecular weight of 865.05 g/mol, XLogP of 6.04, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;3-[4-[3-[4-[2-[2-fluoro-4-[[6-[(2E,4E)-2-(6-methyl-3,4-dihydro-2H-1,4-oxazin-5-yl)hepta-2,4-dien-3-yl]-7,8-dihydro-5H-2,6-naphthyridin-3-yl]amino]phenyl]acetyl]piperazin-1-yl]azetidin-1-yl]-3-phosphanylphenyl]piperidine-2,6-dione is sourced from PubChem (CID 177364349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).