1-[1'-[2-[(3S)-7-fluoro-3-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-oxoethyl]-2',5'-dioxospiro[2,3-dihydroindene-1,4'-imidazolidine]-5-yl]-3-methylurea

C26H25F4N5O4 — CID 146204970

About 1-[1'-[2-[(3S)-7-fluoro-3-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-oxoethyl]-2',5'-dioxospiro[2,3-dihydroindene-1,4'-imidazolidine]-5-yl]-3-methylurea

1-[1'-[2-[(3S)-7-fluoro-3-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-oxoethyl]-2',5'-dioxospiro[2,3-dihydroindene-1,4'-imidazolidine]-5-yl]-3-methylurea (PubChem CID 146204970) has the molecular formula C26H25F4N5O4 and a molecular weight of 547.51 g/mol. Its IUPAC name is 1-[1'-[2-[(3S)-7-fluoro-3-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-oxoethyl]-2',5'-dioxospiro[2,3-dihydroindene-1,4'-imidazolidine]-5-yl]-3-methylurea.

Molecular Properties

• Compound Name: 1-[1'-[2-[(3S)-7-fluoro-3-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-oxoethyl]-2',5'-dioxospiro[2,3-dihydroindene-1,4'-imidazolidine]-5-yl]-3-methylurea
• PubChem CID: 146204970
• Molecular Formula: C26H25F4N5O4
• Molecular Weight: 547.51 g/mol
• Exact Mass: 547.18
• IUPAC Name: 1-[1'-[2-[(3S)-7-fluoro-3-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepin-2-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)N2Cc3ccc(F)cc3CC[C@H]2C(F)(F)F)C1=O
• InChI: InChI=1S/C26H25F4N5O4/c1-31-23(38)32-18-5-6-19-15(11-18)8-9-25(19)22(37)35(24(39)33-25)13-21(36)34-12-16-2-4-17(27)10-14(16)3-7-20(34)26(28,29)30/h2,4-6,10-11,20H,3,7-9,12-13H2,1H3,(H,33,39)(H2,31,32,38)/t20-,25?/m0/s1
• InChIKey: AXPDMRMZTLGEFP-JINQPTGOSA-N
• XLogP: 3.18
• TPSA: 110.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.51
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1'-[2-[(3S)-7-fluoro-3-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-oxoethyl]-2',5'-dioxospiro[2,3-dihydroindene-1,4'-imidazolidine]-5-yl]-3-methylurea?

The IUPAC name of 1-[1'-[2-[(3S)-7-fluoro-3-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-oxoethyl]-2',5'-dioxospiro[2,3-dihydroindene-1,4'-imidazolidine]-5-yl]-3-methylurea (CID 146204970) is 1-[1'-[2-[(3S)-7-fluoro-3-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepin-2-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-[(3S)-7-fluoro-3-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-oxoethyl]-2',5'-dioxospiro[2,3-dihydroindene-1,4'-imidazolidine]-5-yl]-3-methylurea?

The canonical SMILES for 1-[1'-[2-[(3S)-7-fluoro-3-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepin-2-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)N2Cc3ccc(F)cc3CC[C@H]2C(F)(F)F)C1=O.

What is the InChIKey of 1-[1'-[2-[(3S)-7-fluoro-3-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-oxoethyl]-2',5'-dioxospiro[2,3-dihydroindene-1,4'-imidazolidine]-5-yl]-3-methylurea?

The InChIKey is AXPDMRMZTLGEFP-JINQPTGOSA-N. The full InChI is InChI=1S/C26H25F4N5O4/c1-31-23(38)32-18-5-6-19-15(11-18)8-9-25(19)22(37)35(24(39)33-25)13-21(36)34-12-16-2-4-17(27)10-14(16)3-7-20(34)26(28,29)30/h2,4-6,10-11,20H,3,7-9,12-13H2,1H3,(H,33,39)(H2,31,32,38)/t20-,25?/m0/s1.

What are the key properties of 1-[1'-[2-[(3S)-7-fluoro-3-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-oxoethyl]-2',5'-dioxospiro[2,3-dihydroindene-1,4'-imidazolidine]-5-yl]-3-methylurea?

1-[1'-[2-[(3S)-7-fluoro-3-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-oxoethyl]-2',5'-dioxospiro[2,3-dihydroindene-1,4'-imidazolidine]-5-yl]-3-methylurea has a molecular weight of 547.51 g/mol, XLogP of 3.18, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1'-[2-[(3S)-7-fluoro-3-(trifluoromethyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-oxoethyl]-2',5'-dioxospiro[2,3-dihydroindene-1,4'-imidazolidine]-5-yl]-3-methylurea is sourced from PubChem (CID 146204970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).