3-[2-[(3R)-3-cyclopropyl-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-7'-(1-methylpyrazol-4-yl)spiro[1,3-oxazolidine-5,4'-2,3-dihydro-1H-naphthalene]-2,4-dione

C30H29FN4O5 — CID 146205454

About 3-[2-[(3R)-3-cyclopropyl-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-7'-(1-methylpyrazol-4-yl)spiro[1,3-oxazolidine-5,4'-2,3-dihydro-1H-naphthalene]-2,4-dione

3-[2-[(3R)-3-cyclopropyl-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-7'-(1-methylpyrazol-4-yl)spiro[1,3-oxazolidine-5,4'-2,3-dihydro-1H-naphthalene]-2,4-dione (PubChem CID 146205454) has the molecular formula C30H29FN4O5 and a molecular weight of 544.58 g/mol. Its IUPAC name is 3-[2-[(3R)-3-cyclopropyl-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-7'-(1-methylpyrazol-4-yl)spiro[1,3-oxazolidine-5,4'-2,3-dihydro-1H-naphthalene]-2,4-dione.

Molecular Properties

• Compound Name: 3-[2-[(3R)-3-cyclopropyl-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-7'-(1-methylpyrazol-4-yl)spiro[1,3-oxazolidine-5,4'-2,3-dihydro-1H-naphthalene]-2,4-dione
• PubChem CID: 146205454
• Molecular Formula: C30H29FN4O5
• Molecular Weight: 544.58 g/mol
• Exact Mass: 544.21
• IUPAC Name: 3-[2-[(3R)-3-cyclopropyl-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-7'-(1-methylpyrazol-4-yl)spiro[1,3-oxazolidine-5,4'-2,3-dihydro-1H-naphthalene]-2,4-dione
• SMILES: Cn1cc(-c2ccc3c(c2)CCCC32OC(=O)N(CC(=O)N3Cc4cc(F)ccc4OC[C@H]3C3CC3)C2=O)cn1
• InChI: InChI=1S/C30H29FN4O5/c1-33-14-22(13-32-33)19-6-8-24-20(11-19)3-2-10-30(24)28(37)35(29(38)40-30)16-27(36)34-15-21-12-23(31)7-9-26(21)39-17-25(34)18-4-5-18/h6-9,11-14,18,25H,2-5,10,15-17H2,1H3/t25-,30?/m0/s1
• InChIKey: FNRBTTJTXNBXBW-SUHMBNCMSA-N
• XLogP: 3.94
• TPSA: 93.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.58
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3R)-3-cyclopropyl-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-7'-(1-methylpyrazol-4-yl)spiro[1,3-oxazolidine-5,4'-2,3-dihydro-1H-naphthalene]-2,4-dione?

The IUPAC name of 3-[2-[(3R)-3-cyclopropyl-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-7'-(1-methylpyrazol-4-yl)spiro[1,3-oxazolidine-5,4'-2,3-dihydro-1H-naphthalene]-2,4-dione (CID 146205454) is 3-[2-[(3R)-3-cyclopropyl-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-7'-(1-methylpyrazol-4-yl)spiro[1,3-oxazolidine-5,4'-2,3-dihydro-1H-naphthalene]-2,4-dione.

What is the SMILES notation for 3-[2-[(3R)-3-cyclopropyl-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-7'-(1-methylpyrazol-4-yl)spiro[1,3-oxazolidine-5,4'-2,3-dihydro-1H-naphthalene]-2,4-dione?

The canonical SMILES for 3-[2-[(3R)-3-cyclopropyl-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-7'-(1-methylpyrazol-4-yl)spiro[1,3-oxazolidine-5,4'-2,3-dihydro-1H-naphthalene]-2,4-dione is Cn1cc(-c2ccc3c(c2)CCCC32OC(=O)N(CC(=O)N3Cc4cc(F)ccc4OC[C@H]3C3CC3)C2=O)cn1.

What is the InChIKey of 3-[2-[(3R)-3-cyclopropyl-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-7'-(1-methylpyrazol-4-yl)spiro[1,3-oxazolidine-5,4'-2,3-dihydro-1H-naphthalene]-2,4-dione?

The InChIKey is FNRBTTJTXNBXBW-SUHMBNCMSA-N. The full InChI is InChI=1S/C30H29FN4O5/c1-33-14-22(13-32-33)19-6-8-24-20(11-19)3-2-10-30(24)28(37)35(29(38)40-30)16-27(36)34-15-21-12-23(31)7-9-26(21)39-17-25(34)18-4-5-18/h6-9,11-14,18,25H,2-5,10,15-17H2,1H3/t25-,30?/m0/s1.

What are the key properties of 3-[2-[(3R)-3-cyclopropyl-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-7'-(1-methylpyrazol-4-yl)spiro[1,3-oxazolidine-5,4'-2,3-dihydro-1H-naphthalene]-2,4-dione?

3-[2-[(3R)-3-cyclopropyl-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-7'-(1-methylpyrazol-4-yl)spiro[1,3-oxazolidine-5,4'-2,3-dihydro-1H-naphthalene]-2,4-dione has a molecular weight of 544.58 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(3R)-3-cyclopropyl-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-7'-(1-methylpyrazol-4-yl)spiro[1,3-oxazolidine-5,4'-2,3-dihydro-1H-naphthalene]-2,4-dione is sourced from PubChem (CID 146205454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).