1-[(5R)-3-[2-[(3S)-3-cyclopropyl-7,8-difluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea

C28H28F2N4O5 — CID 146205069

About 1-[(5R)-3-[2-[(3S)-3-cyclopropyl-7,8-difluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea

1-[(5R)-3-[2-[(3S)-3-cyclopropyl-7,8-difluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea (PubChem CID 146205069) has the molecular formula C28H28F2N4O5 and a molecular weight of 538.55 g/mol. Its IUPAC name is 1-[(5R)-3-[2-[(3S)-3-cyclopropyl-7,8-difluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea.

Molecular Properties

• Compound Name: 1-[(5R)-3-[2-[(3S)-3-cyclopropyl-7,8-difluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea
• PubChem CID: 146205069
• Molecular Formula: C28H28F2N4O5
• Molecular Weight: 538.55 g/mol
• Exact Mass: 538.20
• IUPAC Name: 1-[(5R)-3-[2-[(3S)-3-cyclopropyl-7,8-difluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea
• SMILES: CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N2Cc3cc(F)c(F)cc3CC[C@H]2C2CC2)C1=O
• InChI: InChI=1S/C28H28F2N4O5/c1-31-26(37)32-19-5-6-20-17(10-19)8-9-28(20)25(36)34(27(38)39-28)14-24(35)33-13-18-12-22(30)21(29)11-16(18)4-7-23(33)15-2-3-15/h5-6,10-12,15,23H,2-4,7-9,13-14H2,1H3,(H2,31,32,37)/t23-,28+/m0/s1
• InChIKey: GNHYVESLYMWXEL-NEKDWFFYSA-N
• XLogP: 3.59
• TPSA: 108.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.55
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(5R)-3-[2-[(3S)-3-cyclopropyl-7,8-difluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea?

The IUPAC name of 1-[(5R)-3-[2-[(3S)-3-cyclopropyl-7,8-difluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea (CID 146205069) is 1-[(5R)-3-[2-[(3S)-3-cyclopropyl-7,8-difluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea.

What is the SMILES notation for 1-[(5R)-3-[2-[(3S)-3-cyclopropyl-7,8-difluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea?

The canonical SMILES for 1-[(5R)-3-[2-[(3S)-3-cyclopropyl-7,8-difluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea is CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N2Cc3cc(F)c(F)cc3CC[C@H]2C2CC2)C1=O.

What is the InChIKey of 1-[(5R)-3-[2-[(3S)-3-cyclopropyl-7,8-difluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea?

The InChIKey is GNHYVESLYMWXEL-NEKDWFFYSA-N. The full InChI is InChI=1S/C28H28F2N4O5/c1-31-26(37)32-19-5-6-20-17(10-19)8-9-28(20)25(36)34(27(38)39-28)14-24(35)33-13-18-12-22(30)21(29)11-16(18)4-7-23(33)15-2-3-15/h5-6,10-12,15,23H,2-4,7-9,13-14H2,1H3,(H2,31,32,37)/t23-,28+/m0/s1.

What are the key properties of 1-[(5R)-3-[2-[(3S)-3-cyclopropyl-7,8-difluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea?

1-[(5R)-3-[2-[(3S)-3-cyclopropyl-7,8-difluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea has a molecular weight of 538.55 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5R)-3-[2-[(3S)-3-cyclopropyl-7,8-difluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-2-oxoethyl]-2,4-dioxospiro[1,3-oxazolidine-5,1'-2,3-dihydroindene]-5'-yl]-3-methylurea is sourced from PubChem (CID 146205069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).