methyl (2S)-2-[8-bromo-4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-methylquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C25H26BrClN2O4 — CID 58125463

About methyl (2S)-2-[8-bromo-4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-methylquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

methyl (2S)-2-[8-bromo-4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-methylquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 58125463) has the molecular formula C25H26BrClN2O4 and a molecular weight of 533.85 g/mol. Its IUPAC name is methyl (2S)-2-[8-bromo-4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-methylquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

• Compound Name: methyl (2S)-2-[8-bromo-4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-methylquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 58125463
• Molecular Formula: C25H26BrClN2O4
• Molecular Weight: 533.85 g/mol
• Exact Mass: 532.08
• IUPAC Name: methyl (2S)-2-[8-bromo-4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-methylquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• SMILES: COC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2c(Br)cccc2c1-c1ccc2c(c1Cl)NCCO2
• InChI: InChI=1S/C25H26BrClN2O4/c1-13-18(23(24(30)31-5)33-25(2,3)4)19(15-7-6-8-16(26)21(15)29-13)14-9-10-17-22(20(14)27)28-11-12-32-17/h6-10,23,28H,11-12H2,1-5H3/t23-/m0/s1
• InChIKey: WMSNJVZBFIXYKU-QHCPKHFHSA-N
• XLogP: 6.46
• TPSA: 69.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.85
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[8-bromo-4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-methylquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The IUPAC name of methyl (2S)-2-[8-bromo-4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-methylquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 58125463) is methyl (2S)-2-[8-bromo-4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-methylquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

What is the SMILES notation for methyl (2S)-2-[8-bromo-4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-methylquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The canonical SMILES for methyl (2S)-2-[8-bromo-4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-methylquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is COC(=O)[C@@H](OC(C)(C)C)c1c(C)nc2c(Br)cccc2c1-c1ccc2c(c1Cl)NCCO2.

What is the InChIKey of methyl (2S)-2-[8-bromo-4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-methylquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The InChIKey is WMSNJVZBFIXYKU-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H26BrClN2O4/c1-13-18(23(24(30)31-5)33-25(2,3)4)19(15-7-6-8-16(26)21(15)29-13)14-9-10-17-22(20(14)27)28-11-12-32-17/h6-10,23,28H,11-12H2,1-5H3/t23-/m0/s1.

What are the key properties of methyl (2S)-2-[8-bromo-4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-methylquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

methyl (2S)-2-[8-bromo-4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-methylquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 533.85 g/mol, XLogP of 6.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[8-bromo-4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-methylquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 58125463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).