1-[5-bromo-2-[[(2S)-4-[2-[4-[(3R)-3-ethyl-8-oxo-4-(2,2,2-trifluoroethyl)-10-(trifluoromethyl)-2,3-dihydropyrido[2,3-h][1,4]benzoxazin-7-yl]butoxy]ethyl]morpholin-2-yl]methoxy]-4-methylphenyl]-3-(5-methylpyrazin-2-yl)urea

C40H46BrF6N7O6 — CID 155308248

About 1-[5-bromo-2-[[(2S)-4-[2-[4-[(3R)-3-ethyl-8-oxo-4-(2,2,2-trifluoroethyl)-10-(trifluoromethyl)-2,3-dihydropyrido[2,3-h][1,4]benzoxazin-7-yl]butoxy]ethyl]morpholin-2-yl]methoxy]-4-methylphenyl]-3-(5-methylpyrazin-2-yl)urea

1-[5-bromo-2-[[(2S)-4-[2-[4-[(3R)-3-ethyl-8-oxo-4-(2,2,2-trifluoroethyl)-10-(trifluoromethyl)-2,3-dihydropyrido[2,3-h][1,4]benzoxazin-7-yl]butoxy]ethyl]morpholin-2-yl]methoxy]-4-methylphenyl]-3-(5-methylpyrazin-2-yl)urea (PubChem CID 155308248) has the molecular formula C40H46BrF6N7O6 and a molecular weight of 914.74 g/mol. Its IUPAC name is 1-[5-bromo-2-[[(2S)-4-[2-[4-[(3R)-3-ethyl-8-oxo-4-(2,2,2-trifluoroethyl)-10-(trifluoromethyl)-2,3-dihydropyrido[2,3-h][1,4]benzoxazin-7-yl]butoxy]ethyl]morpholin-2-yl]methoxy]-4-methylphenyl]-3-(5-methylpyrazin-2-yl)urea.

Molecular Properties

• Compound Name: 1-[5-bromo-2-[[(2S)-4-[2-[4-[(3R)-3-ethyl-8-oxo-4-(2,2,2-trifluoroethyl)-10-(trifluoromethyl)-2,3-dihydropyrido[2,3-h][1,4]benzoxazin-7-yl]butoxy]ethyl]morpholin-2-yl]methoxy]-4-methylphenyl]-3-(5-methylpyrazin-2-yl)urea
• PubChem CID: 155308248
• Molecular Formula: C40H46BrF6N7O6
• Molecular Weight: 914.74 g/mol
• Exact Mass: 913.26
• IUPAC Name: 1-[5-bromo-2-[[(2S)-4-[2-[4-[(3R)-3-ethyl-8-oxo-4-(2,2,2-trifluoroethyl)-10-(trifluoromethyl)-2,3-dihydropyrido[2,3-h][1,4]benzoxazin-7-yl]butoxy]ethyl]morpholin-2-yl]methoxy]-4-methylphenyl]-3-(5-methylpyrazin-2-yl)urea
• SMILES: CC[C@@H]1COc2c(ccc3c2c(C(F)(F)F)cc(=O)n3CCCCOCCN2CCO[C@H](COc3cc(C)c(Br)cc3NC(=O)Nc3cnc(C)cn3)C2)N1CC(F)(F)F
• InChI: InChI=1S/C40H46BrF6N7O6/c1-4-26-21-60-37-32(54(26)23-39(42,43)44)8-7-31-36(37)28(40(45,46)47)16-35(55)53(31)9-5-6-12-57-13-10-52-11-14-58-27(20-52)22-59-33-15-24(2)29(41)17-30(33)50-38(56)51-34-19-48-25(3)18-49-34/h7-8,15-19,26-27H,4-6,9-14,20-23H2,1-3H3,(H2,49,50,51,56)/t26-,27+/m1/s1
• InChIKey: DDUCGLSZGSILRN-SXOMAYOGSA-N
• XLogP: 7.95
• TPSA: 132.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	914.74
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-[[(2S)-4-[2-[4-[(3R)-3-ethyl-8-oxo-4-(2,2,2-trifluoroethyl)-10-(trifluoromethyl)-2,3-dihydropyrido[2,3-h][1,4]benzoxazin-7-yl]butoxy]ethyl]morpholin-2-yl]methoxy]-4-methylphenyl]-3-(5-methylpyrazin-2-yl)urea?

The IUPAC name of 1-[5-bromo-2-[[(2S)-4-[2-[4-[(3R)-3-ethyl-8-oxo-4-(2,2,2-trifluoroethyl)-10-(trifluoromethyl)-2,3-dihydropyrido[2,3-h][1,4]benzoxazin-7-yl]butoxy]ethyl]morpholin-2-yl]methoxy]-4-methylphenyl]-3-(5-methylpyrazin-2-yl)urea (CID 155308248) is 1-[5-bromo-2-[[(2S)-4-[2-[4-[(3R)-3-ethyl-8-oxo-4-(2,2,2-trifluoroethyl)-10-(trifluoromethyl)-2,3-dihydropyrido[2,3-h][1,4]benzoxazin-7-yl]butoxy]ethyl]morpholin-2-yl]methoxy]-4-methylphenyl]-3-(5-methylpyrazin-2-yl)urea.

What is the SMILES notation for 1-[5-bromo-2-[[(2S)-4-[2-[4-[(3R)-3-ethyl-8-oxo-4-(2,2,2-trifluoroethyl)-10-(trifluoromethyl)-2,3-dihydropyrido[2,3-h][1,4]benzoxazin-7-yl]butoxy]ethyl]morpholin-2-yl]methoxy]-4-methylphenyl]-3-(5-methylpyrazin-2-yl)urea?

The canonical SMILES for 1-[5-bromo-2-[[(2S)-4-[2-[4-[(3R)-3-ethyl-8-oxo-4-(2,2,2-trifluoroethyl)-10-(trifluoromethyl)-2,3-dihydropyrido[2,3-h][1,4]benzoxazin-7-yl]butoxy]ethyl]morpholin-2-yl]methoxy]-4-methylphenyl]-3-(5-methylpyrazin-2-yl)urea is CC[C@@H]1COc2c(ccc3c2c(C(F)(F)F)cc(=O)n3CCCCOCCN2CCO[C@H](COc3cc(C)c(Br)cc3NC(=O)Nc3cnc(C)cn3)C2)N1CC(F)(F)F.

What is the InChIKey of 1-[5-bromo-2-[[(2S)-4-[2-[4-[(3R)-3-ethyl-8-oxo-4-(2,2,2-trifluoroethyl)-10-(trifluoromethyl)-2,3-dihydropyrido[2,3-h][1,4]benzoxazin-7-yl]butoxy]ethyl]morpholin-2-yl]methoxy]-4-methylphenyl]-3-(5-methylpyrazin-2-yl)urea?

The InChIKey is DDUCGLSZGSILRN-SXOMAYOGSA-N. The full InChI is InChI=1S/C40H46BrF6N7O6/c1-4-26-21-60-37-32(54(26)23-39(42,43)44)8-7-31-36(37)28(40(45,46)47)16-35(55)53(31)9-5-6-12-57-13-10-52-11-14-58-27(20-52)22-59-33-15-24(2)29(41)17-30(33)50-38(56)51-34-19-48-25(3)18-49-34/h7-8,15-19,26-27H,4-6,9-14,20-23H2,1-3H3,(H2,49,50,51,56)/t26-,27+/m1/s1.

What are the key properties of 1-[5-bromo-2-[[(2S)-4-[2-[4-[(3R)-3-ethyl-8-oxo-4-(2,2,2-trifluoroethyl)-10-(trifluoromethyl)-2,3-dihydropyrido[2,3-h][1,4]benzoxazin-7-yl]butoxy]ethyl]morpholin-2-yl]methoxy]-4-methylphenyl]-3-(5-methylpyrazin-2-yl)urea?

1-[5-bromo-2-[[(2S)-4-[2-[4-[(3R)-3-ethyl-8-oxo-4-(2,2,2-trifluoroethyl)-10-(trifluoromethyl)-2,3-dihydropyrido[2,3-h][1,4]benzoxazin-7-yl]butoxy]ethyl]morpholin-2-yl]methoxy]-4-methylphenyl]-3-(5-methylpyrazin-2-yl)urea has a molecular weight of 914.74 g/mol, XLogP of 7.95, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-bromo-2-[[(2S)-4-[2-[4-[(3R)-3-ethyl-8-oxo-4-(2,2,2-trifluoroethyl)-10-(trifluoromethyl)-2,3-dihydropyrido[2,3-h][1,4]benzoxazin-7-yl]butoxy]ethyl]morpholin-2-yl]methoxy]-4-methylphenyl]-3-(5-methylpyrazin-2-yl)urea is sourced from PubChem (CID 155308248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).