(2,2,2-trifluoroacetyl) (3S)-5-[(4-bromonaphthalen-1-yl)methyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylate

C27H23BrF3N3O6 — CID 118574389

About (2,2,2-trifluoroacetyl) (3S)-5-[(4-bromonaphthalen-1-yl)methyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylate

(2,2,2-trifluoroacetyl) (3S)-5-[(4-bromonaphthalen-1-yl)methyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylate (PubChem CID 118574389) has the molecular formula C27H23BrF3N3O6 and a molecular weight of 622.39 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) (3S)-5-[(4-bromonaphthalen-1-yl)methyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylate.

Molecular Properties

• Compound Name: (2,2,2-trifluoroacetyl) (3S)-5-[(4-bromonaphthalen-1-yl)methyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylate
• PubChem CID: 118574389
• Molecular Formula: C27H23BrF3N3O6
• Molecular Weight: 622.39 g/mol
• Exact Mass: 621.07
• IUPAC Name: (2,2,2-trifluoroacetyl) (3S)-5-[(4-bromonaphthalen-1-yl)methyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylate
• SMILES: CN[C@@H](C)C(=O)N[C@H]1COc2c(C(=O)OC(=O)C(F)(F)F)cccc2N(Cc2ccc(Br)c3ccccc23)C1=O
• InChI: InChI=1S/C27H23BrF3N3O6/c1-14(32-2)23(35)33-20-13-39-22-18(25(37)40-26(38)27(29,30)31)8-5-9-21(22)34(24(20)36)12-15-10-11-19(28)17-7-4-3-6-16(15)17/h3-11,14,20,32H,12-13H2,1-2H3,(H,33,35)/t14-,20-/m0/s1
• InChIKey: PZIMVPKLLBALAQ-XOBRGWDASA-N
• XLogP: 3.87
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.39
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) (3S)-5-[(4-bromonaphthalen-1-yl)methyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylate?

The IUPAC name of (2,2,2-trifluoroacetyl) (3S)-5-[(4-bromonaphthalen-1-yl)methyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylate (CID 118574389) is (2,2,2-trifluoroacetyl) (3S)-5-[(4-bromonaphthalen-1-yl)methyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylate.

What is the SMILES notation for (2,2,2-trifluoroacetyl) (3S)-5-[(4-bromonaphthalen-1-yl)methyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylate?

The canonical SMILES for (2,2,2-trifluoroacetyl) (3S)-5-[(4-bromonaphthalen-1-yl)methyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylate is CN[C@@H](C)C(=O)N[C@H]1COc2c(C(=O)OC(=O)C(F)(F)F)cccc2N(Cc2ccc(Br)c3ccccc23)C1=O.

What is the InChIKey of (2,2,2-trifluoroacetyl) (3S)-5-[(4-bromonaphthalen-1-yl)methyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylate?

The InChIKey is PZIMVPKLLBALAQ-XOBRGWDASA-N. The full InChI is InChI=1S/C27H23BrF3N3O6/c1-14(32-2)23(35)33-20-13-39-22-18(25(37)40-26(38)27(29,30)31)8-5-9-21(22)34(24(20)36)12-15-10-11-19(28)17-7-4-3-6-16(15)17/h3-11,14,20,32H,12-13H2,1-2H3,(H,33,35)/t14-,20-/m0/s1.

What are the key properties of (2,2,2-trifluoroacetyl) (3S)-5-[(4-bromonaphthalen-1-yl)methyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylate?

(2,2,2-trifluoroacetyl) (3S)-5-[(4-bromonaphthalen-1-yl)methyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylate has a molecular weight of 622.39 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2,2-trifluoroacetyl) (3S)-5-[(4-bromonaphthalen-1-yl)methyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylate is sourced from PubChem (CID 118574389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).