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

C28H30FN5O4 — CID 156672597

About 1-[(1R)-1'-[2-[(3S)-3-cyclopropyl-7-fluoro-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-[(1R)-1'-[2-[(3S)-3-cyclopropyl-7-fluoro-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 156672597) has the molecular formula C28H30FN5O4 and a molecular weight of 519.58 g/mol. Its IUPAC name is 1-[(1R)-1'-[2-[(3S)-3-cyclopropyl-7-fluoro-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-[(1R)-1'-[2-[(3S)-3-cyclopropyl-7-fluoro-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: 156672597
• Molecular Formula: C28H30FN5O4
• Molecular Weight: 519.58 g/mol
• Exact Mass: 519.23
• IUPAC Name: 1-[(1R)-1'-[2-[(3S)-3-cyclopropyl-7-fluoro-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)CC[C@@]21NC(=O)N(CC(=O)N2Cc3ccc(F)cc3CC[C@H]2C2CC2)C1=O
• InChI: InChI=1S/C28H30FN5O4/c1-30-26(37)31-21-7-8-22-18(13-21)10-11-28(22)25(36)34(27(38)32-28)15-24(35)33-14-19-4-6-20(29)12-17(19)5-9-23(33)16-2-3-16/h4,6-8,12-13,16,23H,2-3,5,9-11,14-15H2,1H3,(H,32,38)(H2,30,31,37)/t23-,28+/m0/s1
• InChIKey: BGTFVPIWKNEMCX-NEKDWFFYSA-N
• XLogP: 3.02
• TPSA: 110.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.58
LogP ≤ 5	3.02
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-[(1R)-1'-[2-[(3S)-3-cyclopropyl-7-fluoro-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-[(1R)-1'-[2-[(3S)-3-cyclopropyl-7-fluoro-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 156672597) is 1-[(1R)-1'-[2-[(3S)-3-cyclopropyl-7-fluoro-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-[(1R)-1'-[2-[(3S)-3-cyclopropyl-7-fluoro-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-[(1R)-1'-[2-[(3S)-3-cyclopropyl-7-fluoro-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)CC[C@@]21NC(=O)N(CC(=O)N2Cc3ccc(F)cc3CC[C@H]2C2CC2)C1=O.

What is the InChIKey of 1-[(1R)-1'-[2-[(3S)-3-cyclopropyl-7-fluoro-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 BGTFVPIWKNEMCX-NEKDWFFYSA-N. The full InChI is InChI=1S/C28H30FN5O4/c1-30-26(37)31-21-7-8-22-18(13-21)10-11-28(22)25(36)34(27(38)32-28)15-24(35)33-14-19-4-6-20(29)12-17(19)5-9-23(33)16-2-3-16/h4,6-8,12-13,16,23H,2-3,5,9-11,14-15H2,1H3,(H,32,38)(H2,30,31,37)/t23-,28+/m0/s1.

What are the key properties of 1-[(1R)-1'-[2-[(3S)-3-cyclopropyl-7-fluoro-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-[(1R)-1'-[2-[(3S)-3-cyclopropyl-7-fluoro-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 519.58 g/mol, XLogP of 3.02, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-1'-[2-[(3S)-3-cyclopropyl-7-fluoro-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 156672597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).