1-[1'-[2-[(3R)-3-cyclopropyl-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-2',5'-dioxospiro[2,3-dihydroindene-1,4'-imidazolidine]-5-yl]-3-methylurea

C27H28FN5O5 — CID 146205227

About 1-[1'-[2-[(3R)-3-cyclopropyl-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-2',5'-dioxospiro[2,3-dihydroindene-1,4'-imidazolidine]-5-yl]-3-methylurea

1-[1'-[2-[(3R)-3-cyclopropyl-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-2',5'-dioxospiro[2,3-dihydroindene-1,4'-imidazolidine]-5-yl]-3-methylurea (PubChem CID 146205227) has the molecular formula C27H28FN5O5 and a molecular weight of 521.55 g/mol. Its IUPAC name is 1-[1'-[2-[(3R)-3-cyclopropyl-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-2',5'-dioxospiro[2,3-dihydroindene-1,4'-imidazolidine]-5-yl]-3-methylurea.

Molecular Properties

• Compound Name: 1-[1'-[2-[(3R)-3-cyclopropyl-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-2',5'-dioxospiro[2,3-dihydroindene-1,4'-imidazolidine]-5-yl]-3-methylurea
• PubChem CID: 146205227
• Molecular Formula: C27H28FN5O5
• Molecular Weight: 521.55 g/mol
• Exact Mass: 521.21
• IUPAC Name: 1-[1'-[2-[(3R)-3-cyclopropyl-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-2',5'-dioxospiro[2,3-dihydroindene-1,4'-imidazolidine]-5-yl]-3-methylurea
• SMILES: CNC(=O)Nc1ccc2c(c1)CCC21NC(=O)N(CC(=O)N2Cc3cc(F)ccc3OC[C@H]2C2CC2)C1=O
• InChI: InChI=1S/C27H28FN5O5/c1-29-25(36)30-19-5-6-20-16(11-19)8-9-27(20)24(35)33(26(37)31-27)13-23(34)32-12-17-10-18(28)4-7-22(17)38-14-21(32)15-2-3-15/h4-7,10-11,15,21H,2-3,8-9,12-14H2,1H3,(H,31,37)(H2,29,30,36)/t21-,27?/m0/s1
• InChIKey: SZDFQTQSZKMHLZ-LWAJAQLZSA-N
• XLogP: 2.47
• TPSA: 120.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.55
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1'-[2-[(3R)-3-cyclopropyl-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-2',5'-dioxospiro[2,3-dihydroindene-1,4'-imidazolidine]-5-yl]-3-methylurea?

The IUPAC name of 1-[1'-[2-[(3R)-3-cyclopropyl-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-2',5'-dioxospiro[2,3-dihydroindene-1,4'-imidazolidine]-5-yl]-3-methylurea (CID 146205227) is 1-[1'-[2-[(3R)-3-cyclopropyl-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-2',5'-dioxospiro[2,3-dihydroindene-1,4'-imidazolidine]-5-yl]-3-methylurea.

What is the SMILES notation for 1-[1'-[2-[(3R)-3-cyclopropyl-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-2',5'-dioxospiro[2,3-dihydroindene-1,4'-imidazolidine]-5-yl]-3-methylurea?

The canonical SMILES for 1-[1'-[2-[(3R)-3-cyclopropyl-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-2',5'-dioxospiro[2,3-dihydroindene-1,4'-imidazolidine]-5-yl]-3-methylurea is CNC(=O)Nc1ccc2c(c1)CCC21NC(=O)N(CC(=O)N2Cc3cc(F)ccc3OC[C@H]2C2CC2)C1=O.

What is the InChIKey of 1-[1'-[2-[(3R)-3-cyclopropyl-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-2',5'-dioxospiro[2,3-dihydroindene-1,4'-imidazolidine]-5-yl]-3-methylurea?

The InChIKey is SZDFQTQSZKMHLZ-LWAJAQLZSA-N. The full InChI is InChI=1S/C27H28FN5O5/c1-29-25(36)30-19-5-6-20-16(11-19)8-9-27(20)24(35)33(26(37)31-27)13-23(34)32-12-17-10-18(28)4-7-22(17)38-14-21(32)15-2-3-15/h4-7,10-11,15,21H,2-3,8-9,12-14H2,1H3,(H,31,37)(H2,29,30,36)/t21-,27?/m0/s1.

What are the key properties of 1-[1'-[2-[(3R)-3-cyclopropyl-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-2',5'-dioxospiro[2,3-dihydroindene-1,4'-imidazolidine]-5-yl]-3-methylurea?

1-[1'-[2-[(3R)-3-cyclopropyl-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-2',5'-dioxospiro[2,3-dihydroindene-1,4'-imidazolidine]-5-yl]-3-methylurea has a molecular weight of 521.55 g/mol, XLogP of 2.47, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1'-[2-[(3R)-3-cyclopropyl-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl]-2',5'-dioxospiro[2,3-dihydroindene-1,4'-imidazolidine]-5-yl]-3-methylurea is sourced from PubChem (CID 146205227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).