methyl N-[1'-[2-[(3S)-3-cyclopropyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-oxoethyl]-6-fluoro-2',5'-dioxospiro[2,3-dihydroindene-1,4'-imidazolidine]-5-yl]carbamate

C28H29FN4O5 — CID 146205324

About methyl N-[1'-[2-[(3S)-3-cyclopropyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-oxoethyl]-6-fluoro-2',5'-dioxospiro[2,3-dihydroindene-1,4'-imidazolidine]-5-yl]carbamate

methyl N-[1'-[2-[(3S)-3-cyclopropyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-oxoethyl]-6-fluoro-2',5'-dioxospiro[2,3-dihydroindene-1,4'-imidazolidine]-5-yl]carbamate (PubChem CID 146205324) has the molecular formula C28H29FN4O5 and a molecular weight of 520.56 g/mol. Its IUPAC name is methyl N-[1'-[2-[(3S)-3-cyclopropyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-oxoethyl]-6-fluoro-2',5'-dioxospiro[2,3-dihydroindene-1,4'-imidazolidine]-5-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1'-[2-[(3S)-3-cyclopropyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-oxoethyl]-6-fluoro-2',5'-dioxospiro[2,3-dihydroindene-1,4'-imidazolidine]-5-yl]carbamate
• PubChem CID: 146205324
• Molecular Formula: C28H29FN4O5
• Molecular Weight: 520.56 g/mol
• Exact Mass: 520.21
• IUPAC Name: methyl N-[1'-[2-[(3S)-3-cyclopropyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-oxoethyl]-6-fluoro-2',5'-dioxospiro[2,3-dihydroindene-1,4'-imidazolidine]-5-yl]carbamate
• SMILES: COC(=O)Nc1cc2c(cc1F)C1(CC2)NC(=O)N(CC(=O)N2Cc3ccccc3CC[C@H]2C2CC2)C1=O
• InChI: InChI=1S/C28H29FN4O5/c1-38-27(37)30-22-12-18-10-11-28(20(18)13-21(22)29)25(35)33(26(36)31-28)15-24(34)32-14-19-5-3-2-4-16(19)8-9-23(32)17-6-7-17/h2-5,12-13,17,23H,6-11,14-15H2,1H3,(H,30,37)(H,31,36)/t23-,28?/m0/s1
• InChIKey: SJOSRLIMXUVKIS-UHFKCPIBSA-N
• XLogP: 3.45
• TPSA: 108.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.56
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
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 methyl N-[1'-[2-[(3S)-3-cyclopropyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-oxoethyl]-6-fluoro-2',5'-dioxospiro[2,3-dihydroindene-1,4'-imidazolidine]-5-yl]carbamate?

The IUPAC name of methyl N-[1'-[2-[(3S)-3-cyclopropyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-oxoethyl]-6-fluoro-2',5'-dioxospiro[2,3-dihydroindene-1,4'-imidazolidine]-5-yl]carbamate (CID 146205324) is methyl N-[1'-[2-[(3S)-3-cyclopropyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-oxoethyl]-6-fluoro-2',5'-dioxospiro[2,3-dihydroindene-1,4'-imidazolidine]-5-yl]carbamate.

What is the SMILES notation for methyl N-[1'-[2-[(3S)-3-cyclopropyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-oxoethyl]-6-fluoro-2',5'-dioxospiro[2,3-dihydroindene-1,4'-imidazolidine]-5-yl]carbamate?

The canonical SMILES for methyl N-[1'-[2-[(3S)-3-cyclopropyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-oxoethyl]-6-fluoro-2',5'-dioxospiro[2,3-dihydroindene-1,4'-imidazolidine]-5-yl]carbamate is COC(=O)Nc1cc2c(cc1F)C1(CC2)NC(=O)N(CC(=O)N2Cc3ccccc3CC[C@H]2C2CC2)C1=O.

What is the InChIKey of methyl N-[1'-[2-[(3S)-3-cyclopropyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-oxoethyl]-6-fluoro-2',5'-dioxospiro[2,3-dihydroindene-1,4'-imidazolidine]-5-yl]carbamate?

The InChIKey is SJOSRLIMXUVKIS-UHFKCPIBSA-N. The full InChI is InChI=1S/C28H29FN4O5/c1-38-27(37)30-22-12-18-10-11-28(20(18)13-21(22)29)25(35)33(26(36)31-28)15-24(34)32-14-19-5-3-2-4-16(19)8-9-23(32)17-6-7-17/h2-5,12-13,17,23H,6-11,14-15H2,1H3,(H,30,37)(H,31,36)/t23-,28?/m0/s1.

What are the key properties of methyl N-[1'-[2-[(3S)-3-cyclopropyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-oxoethyl]-6-fluoro-2',5'-dioxospiro[2,3-dihydroindene-1,4'-imidazolidine]-5-yl]carbamate?

methyl N-[1'-[2-[(3S)-3-cyclopropyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-oxoethyl]-6-fluoro-2',5'-dioxospiro[2,3-dihydroindene-1,4'-imidazolidine]-5-yl]carbamate has a molecular weight of 520.56 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1'-[2-[(3S)-3-cyclopropyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-oxoethyl]-6-fluoro-2',5'-dioxospiro[2,3-dihydroindene-1,4'-imidazolidine]-5-yl]carbamate is sourced from PubChem (CID 146205324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).