6-cyclopentyl-6-[2-[3-fluoro-4-(1-isocyanocyclopropyl)phenyl]ethyl]-3-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione

C29H30FN5O3 — CID 58762682

About 6-cyclopentyl-6-[2-[3-fluoro-4-(1-isocyanocyclopropyl)phenyl]ethyl]-3-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione

6-cyclopentyl-6-[2-[3-fluoro-4-(1-isocyanocyclopropyl)phenyl]ethyl]-3-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione (PubChem CID 58762682) has the molecular formula C29H30FN5O3 and a molecular weight of 515.59 g/mol. Its IUPAC name is 6-cyclopentyl-6-[2-[3-fluoro-4-(1-isocyanocyclopropyl)phenyl]ethyl]-3-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione.

Molecular Properties

• Compound Name: 6-cyclopentyl-6-[2-[3-fluoro-4-(1-isocyanocyclopropyl)phenyl]ethyl]-3-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione
• PubChem CID: 58762682
• Molecular Formula: C29H30FN5O3
• Molecular Weight: 515.59 g/mol
• Exact Mass: 515.23
• IUPAC Name: 6-cyclopentyl-6-[2-[3-fluoro-4-(1-isocyanocyclopropyl)phenyl]ethyl]-3-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione
• SMILES: [C-]#[N+]C1(c2ccc(CCC3(C4CCCC4)CC(=O)C(Cc4nc5ncc(C)cn5n4)C(=O)O3)cc2F)CC1
• InChI: InChI=1S/C29H30FN5O3/c1-18-16-32-27-33-25(34-35(27)17-18)14-21-24(36)15-29(38-26(21)37,20-5-3-4-6-20)10-9-19-7-8-22(23(30)13-19)28(31-2)11-12-28/h7-8,13,16-17,20-21H,3-6,9-12,14-15H2,1H3
• InChIKey: OPZGFIVAKPABRT-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 90.81 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.59
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-cyclopentyl-6-[2-[3-fluoro-4-(1-isocyanocyclopropyl)phenyl]ethyl]-3-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione?

The IUPAC name of 6-cyclopentyl-6-[2-[3-fluoro-4-(1-isocyanocyclopropyl)phenyl]ethyl]-3-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione (CID 58762682) is 6-cyclopentyl-6-[2-[3-fluoro-4-(1-isocyanocyclopropyl)phenyl]ethyl]-3-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione.

What is the SMILES notation for 6-cyclopentyl-6-[2-[3-fluoro-4-(1-isocyanocyclopropyl)phenyl]ethyl]-3-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione?

The canonical SMILES for 6-cyclopentyl-6-[2-[3-fluoro-4-(1-isocyanocyclopropyl)phenyl]ethyl]-3-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione is [C-]#[N+]C1(c2ccc(CCC3(C4CCCC4)CC(=O)C(Cc4nc5ncc(C)cn5n4)C(=O)O3)cc2F)CC1.

What is the InChIKey of 6-cyclopentyl-6-[2-[3-fluoro-4-(1-isocyanocyclopropyl)phenyl]ethyl]-3-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione?

The InChIKey is OPZGFIVAKPABRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN5O3/c1-18-16-32-27-33-25(34-35(27)17-18)14-21-24(36)15-29(38-26(21)37,20-5-3-4-6-20)10-9-19-7-8-22(23(30)13-19)28(31-2)11-12-28/h7-8,13,16-17,20-21H,3-6,9-12,14-15H2,1H3.

What are the key properties of 6-cyclopentyl-6-[2-[3-fluoro-4-(1-isocyanocyclopropyl)phenyl]ethyl]-3-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione?

6-cyclopentyl-6-[2-[3-fluoro-4-(1-isocyanocyclopropyl)phenyl]ethyl]-3-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione has a molecular weight of 515.59 g/mol, XLogP of 4.72, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclopentyl-6-[2-[3-fluoro-4-(1-isocyanocyclopropyl)phenyl]ethyl]-3-[(6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]oxane-2,4-dione is sourced from PubChem (CID 58762682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).