2-[3-[[5-chloro-4-[[(2S)-7-chloro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]-2-fluorobenzoyl]amino]-5-fluorophenyl]-2-methylpropanoic acid

C27H24Cl2F2N2O5 — CID 66781740

About 2-[3-[[5-chloro-4-[[(2S)-7-chloro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]-2-fluorobenzoyl]amino]-5-fluorophenyl]-2-methylpropanoic acid

2-[3-[[5-chloro-4-[[(2S)-7-chloro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]-2-fluorobenzoyl]amino]-5-fluorophenyl]-2-methylpropanoic acid (PubChem CID 66781740) has the molecular formula C27H24Cl2F2N2O5 and a molecular weight of 565.40 g/mol. Its IUPAC name is 2-[3-[[5-chloro-4-[[(2S)-7-chloro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]-2-fluorobenzoyl]amino]-5-fluorophenyl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[3-[[5-chloro-4-[[(2S)-7-chloro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]-2-fluorobenzoyl]amino]-5-fluorophenyl]-2-methylpropanoic acid
• PubChem CID: 66781740
• Molecular Formula: C27H24Cl2F2N2O5
• Molecular Weight: 565.40 g/mol
• Exact Mass: 564.10
• IUPAC Name: 2-[3-[[5-chloro-4-[[(2S)-7-chloro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]-2-fluorobenzoyl]amino]-5-fluorophenyl]-2-methylpropanoic acid
• SMILES: CN1C[C@@H](COc2cc(F)c(C(=O)Nc3cc(F)cc(C(C)(C)C(=O)O)c3)cc2Cl)Oc2cc(Cl)ccc21
• InChI: InChI=1S/C27H24Cl2F2N2O5/c1-27(2,26(35)36)14-6-16(30)9-17(7-14)32-25(34)19-10-20(29)23(11-21(19)31)37-13-18-12-33(3)22-5-4-15(28)8-24(22)38-18/h4-11,18H,12-13H2,1-3H3,(H,32,34)(H,35,36)/t18-/m0/s1
• InChIKey: MPIMVNXBEXSZPH-SFHVURJKSA-N
• XLogP: 6.16
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.40
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[5-chloro-4-[[(2S)-7-chloro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]-2-fluorobenzoyl]amino]-5-fluorophenyl]-2-methylpropanoic acid?

The IUPAC name of 2-[3-[[5-chloro-4-[[(2S)-7-chloro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]-2-fluorobenzoyl]amino]-5-fluorophenyl]-2-methylpropanoic acid (CID 66781740) is 2-[3-[[5-chloro-4-[[(2S)-7-chloro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]-2-fluorobenzoyl]amino]-5-fluorophenyl]-2-methylpropanoic acid.

What is the SMILES notation for 2-[3-[[5-chloro-4-[[(2S)-7-chloro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]-2-fluorobenzoyl]amino]-5-fluorophenyl]-2-methylpropanoic acid?

The canonical SMILES for 2-[3-[[5-chloro-4-[[(2S)-7-chloro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]-2-fluorobenzoyl]amino]-5-fluorophenyl]-2-methylpropanoic acid is CN1C[C@@H](COc2cc(F)c(C(=O)Nc3cc(F)cc(C(C)(C)C(=O)O)c3)cc2Cl)Oc2cc(Cl)ccc21.

What is the InChIKey of 2-[3-[[5-chloro-4-[[(2S)-7-chloro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]-2-fluorobenzoyl]amino]-5-fluorophenyl]-2-methylpropanoic acid?

The InChIKey is MPIMVNXBEXSZPH-SFHVURJKSA-N. The full InChI is InChI=1S/C27H24Cl2F2N2O5/c1-27(2,26(35)36)14-6-16(30)9-17(7-14)32-25(34)19-10-20(29)23(11-21(19)31)37-13-18-12-33(3)22-5-4-15(28)8-24(22)38-18/h4-11,18H,12-13H2,1-3H3,(H,32,34)(H,35,36)/t18-/m0/s1.

What are the key properties of 2-[3-[[5-chloro-4-[[(2S)-7-chloro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]-2-fluorobenzoyl]amino]-5-fluorophenyl]-2-methylpropanoic acid?

2-[3-[[5-chloro-4-[[(2S)-7-chloro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]-2-fluorobenzoyl]amino]-5-fluorophenyl]-2-methylpropanoic acid has a molecular weight of 565.40 g/mol, XLogP of 6.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[5-chloro-4-[[(2S)-7-chloro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]-2-fluorobenzoyl]amino]-5-fluorophenyl]-2-methylpropanoic acid is sourced from PubChem (CID 66781740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).