(13R)-18-[2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)acetyl]-8-fluoro-13-(2-methylpropyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione

C28H37FN8O6 — CID 131894874

About (13R)-18-[2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)acetyl]-8-fluoro-13-(2-methylpropyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione

(13R)-18-[2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)acetyl]-8-fluoro-13-(2-methylpropyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione (PubChem CID 131894874) has the molecular formula C28H37FN8O6 and a molecular weight of 600.65 g/mol. Its IUPAC name is (13R)-18-[2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)acetyl]-8-fluoro-13-(2-methylpropyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione.

Molecular Properties

• Compound Name: (13R)-18-[2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)acetyl]-8-fluoro-13-(2-methylpropyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione
• PubChem CID: 131894874
• Molecular Formula: C28H37FN8O6
• Molecular Weight: 600.65 g/mol
• Exact Mass: 600.28
• IUPAC Name: (13R)-18-[2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)acetyl]-8-fluoro-13-(2-methylpropyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione
• SMILES: CC(C)C[C@H]1NC(=O)c2cc(F)ccc2OCCn2cc(nn2)CCN(C(=O)CN2C(=O)NC(=O)C2(C)C)CCNC1=O
• InChI: InChI=1S/C28H37FN8O6/c1-17(2)13-21-25(40)30-8-10-35(23(38)16-37-27(42)32-26(41)28(37,3)4)9-7-19-15-36(34-33-19)11-12-43-22-6-5-18(29)14-20(22)24(39)31-21/h5-6,14-15,17,21H,7-13,16H2,1-4H3,(H,30,40)(H,31,39)(H,32,41,42)/t21-/m1/s1
• InChIKey: ULCMBWXWXKRBFH-OAQYLSRUSA-N
• XLogP: 0.47
• TPSA: 167.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.65
LogP ≤ 5	0.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (13R)-18-[2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)acetyl]-8-fluoro-13-(2-methylpropyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione?

The IUPAC name of (13R)-18-[2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)acetyl]-8-fluoro-13-(2-methylpropyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione (CID 131894874) is (13R)-18-[2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)acetyl]-8-fluoro-13-(2-methylpropyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione.

What is the SMILES notation for (13R)-18-[2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)acetyl]-8-fluoro-13-(2-methylpropyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione?

The canonical SMILES for (13R)-18-[2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)acetyl]-8-fluoro-13-(2-methylpropyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione is CC(C)C[C@H]1NC(=O)c2cc(F)ccc2OCCn2cc(nn2)CCN(C(=O)CN2C(=O)NC(=O)C2(C)C)CCNC1=O.

What is the InChIKey of (13R)-18-[2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)acetyl]-8-fluoro-13-(2-methylpropyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione?

The InChIKey is ULCMBWXWXKRBFH-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H37FN8O6/c1-17(2)13-21-25(40)30-8-10-35(23(38)16-37-27(42)32-26(41)28(37,3)4)9-7-19-15-36(34-33-19)11-12-43-22-6-5-18(29)14-20(22)24(39)31-21/h5-6,14-15,17,21H,7-13,16H2,1-4H3,(H,30,40)(H,31,39)(H,32,41,42)/t21-/m1/s1.

What are the key properties of (13R)-18-[2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)acetyl]-8-fluoro-13-(2-methylpropyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione?

(13R)-18-[2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)acetyl]-8-fluoro-13-(2-methylpropyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione has a molecular weight of 600.65 g/mol, XLogP of 0.47, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (13R)-18-[2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)acetyl]-8-fluoro-13-(2-methylpropyl)-4-oxa-1,12,15,18,22,23-hexazatricyclo[19.2.1.05,10]tetracosa-5(10),6,8,21(24),22-pentaene-11,14-dione is sourced from PubChem (CID 131894874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).