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

C30H30FN5O4 — CID 146205241

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[2,3-dihydro-1H-naphthalene-4,5'-imidazolidine]-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[2,3-dihydro-1H-naphthalene-4,5'-imidazolidine]-2',4'-dione (PubChem CID 146205241) has the molecular formula C30H30FN5O4 and a molecular weight of 543.60 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[2,3-dihydro-1H-naphthalene-4,5'-imidazolidine]-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[2,3-dihydro-1H-naphthalene-4,5'-imidazolidine]-2',4'-dione
• PubChem CID: 146205241
• Molecular Formula: C30H30FN5O4
• Molecular Weight: 543.60 g/mol
• Exact Mass: 543.23
• 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[2,3-dihydro-1H-naphthalene-4,5'-imidazolidine]-2',4'-dione
• SMILES: Cn1cc(-c2ccc3c(c2)CCCC32NC(=O)N(CC(=O)N3Cc4cc(F)ccc4OC[C@H]3C3CC3)C2=O)cn1
• InChI: InChI=1S/C30H30FN5O4/c1-34-14-22(13-32-34)19-6-8-24-20(11-19)3-2-10-30(24)28(38)36(29(39)33-30)16-27(37)35-15-21-12-23(31)7-9-26(21)40-17-25(35)18-4-5-18/h6-9,11-14,18,25H,2-5,10,15-17H2,1H3,(H,33,39)/t25-,30?/m0/s1
• InChIKey: IOXSRTPXEYTMHG-SUHMBNCMSA-N
• XLogP: 3.51
• TPSA: 96.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.60
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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[2,3-dihydro-1H-naphthalene-4,5'-imidazolidine]-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[2,3-dihydro-1H-naphthalene-4,5'-imidazolidine]-2',4'-dione (CID 146205241) 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[2,3-dihydro-1H-naphthalene-4,5'-imidazolidine]-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[2,3-dihydro-1H-naphthalene-4,5'-imidazolidine]-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[2,3-dihydro-1H-naphthalene-4,5'-imidazolidine]-2',4'-dione is Cn1cc(-c2ccc3c(c2)CCCC32NC(=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[2,3-dihydro-1H-naphthalene-4,5'-imidazolidine]-2',4'-dione?

The InChIKey is IOXSRTPXEYTMHG-SUHMBNCMSA-N. The full InChI is InChI=1S/C30H30FN5O4/c1-34-14-22(13-32-34)19-6-8-24-20(11-19)3-2-10-30(24)28(38)36(29(39)33-30)16-27(37)35-15-21-12-23(31)7-9-26(21)40-17-25(35)18-4-5-18/h6-9,11-14,18,25H,2-5,10,15-17H2,1H3,(H,33,39)/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[2,3-dihydro-1H-naphthalene-4,5'-imidazolidine]-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[2,3-dihydro-1H-naphthalene-4,5'-imidazolidine]-2',4'-dione has a molecular weight of 543.60 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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[2,3-dihydro-1H-naphthalene-4,5'-imidazolidine]-2',4'-dione is sourced from PubChem (CID 146205241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).