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

C28H26F3N3O7 — CID 118574208

About (2,2,2-trifluoroacetyl) (3S)-5-[(2-methoxynaphthalen-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-[(2-methoxynaphthalen-1-yl)methyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylate (PubChem CID 118574208) has the molecular formula C28H26F3N3O7 and a molecular weight of 573.52 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) (3S)-5-[(2-methoxynaphthalen-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-[(2-methoxynaphthalen-1-yl)methyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylate
• PubChem CID: 118574208
• Molecular Formula: C28H26F3N3O7
• Molecular Weight: 573.52 g/mol
• Exact Mass: 573.17
• IUPAC Name: (2,2,2-trifluoroacetyl) (3S)-5-[(2-methoxynaphthalen-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(Cc2c(OC)ccc3ccccc23)C1=O
• InChI: InChI=1S/C28H26F3N3O7/c1-15(32-2)24(35)33-20-14-40-23-18(26(37)41-27(38)28(29,30)31)9-6-10-21(23)34(25(20)36)13-19-17-8-5-4-7-16(17)11-12-22(19)39-3/h4-12,15,20,32H,13-14H2,1-3H3,(H,33,35)/t15-,20-/m0/s1
• InChIKey: IQNREJFCBUZWOE-YWZLYKJASA-N
• XLogP: 3.11
• TPSA: 123.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.52
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[(2-methoxynaphthalen-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-[(2-methoxynaphthalen-1-yl)methyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylate (CID 118574208) is (2,2,2-trifluoroacetyl) (3S)-5-[(2-methoxynaphthalen-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-[(2-methoxynaphthalen-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-[(2-methoxynaphthalen-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(Cc2c(OC)ccc3ccccc23)C1=O.

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

The InChIKey is IQNREJFCBUZWOE-YWZLYKJASA-N. The full InChI is InChI=1S/C28H26F3N3O7/c1-15(32-2)24(35)33-20-14-40-23-18(26(37)41-27(38)28(29,30)31)9-6-10-21(23)34(25(20)36)13-19-17-8-5-4-7-16(17)11-12-22(19)39-3/h4-12,15,20,32H,13-14H2,1-3H3,(H,33,35)/t15-,20-/m0/s1.

What are the key properties of (2,2,2-trifluoroacetyl) (3S)-5-[(2-methoxynaphthalen-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-[(2-methoxynaphthalen-1-yl)methyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylate has a molecular weight of 573.52 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2,2-trifluoroacetyl) (3S)-5-[(2-methoxynaphthalen-1-yl)methyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylate is sourced from PubChem (CID 118574208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).