carbon dioxide;8-[[5-(6-fluoro-3-pyridinyl)-1-propan-2-ylindol-3-yl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C31H31FN4O4 — CID 159659658

About carbon dioxide;8-[[5-(6-fluoro-3-pyridinyl)-1-propan-2-ylindol-3-yl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

carbon dioxide;8-[[5-(6-fluoro-3-pyridinyl)-1-propan-2-ylindol-3-yl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 159659658) has the molecular formula C31H31FN4O4 and a molecular weight of 542.61 g/mol. Its IUPAC name is carbon dioxide;8-[[5-(6-fluoro-3-pyridinyl)-1-propan-2-ylindol-3-yl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

• Compound Name: carbon dioxide;8-[[5-(6-fluoro-3-pyridinyl)-1-propan-2-ylindol-3-yl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• PubChem CID: 159659658
• Molecular Formula: C31H31FN4O4
• Molecular Weight: 542.61 g/mol
• Exact Mass: 542.23
• IUPAC Name: carbon dioxide;8-[[5-(6-fluoro-3-pyridinyl)-1-propan-2-ylindol-3-yl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• SMILES: CC(C)n1cc(CN2CCC3(CC2)CN(c2ccccc2)C(=O)O3)c2cc(-c3ccc(F)nc3)ccc21.O=C=O
• InChI: InChI=1S/C30H31FN4O2.CO2/c1-21(2)34-19-24(26-16-22(8-10-27(26)34)23-9-11-28(31)32-17-23)18-33-14-12-30(13-15-33)20-35(29(36)37-30)25-6-4-3-5-7-25;2-1-3/h3-11,16-17,19,21H,12-15,18,20H2,1-2H3
• InChIKey: MSQDGTSQWHQHLG-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 84.74 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.61
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;8-[[5-(6-fluoro-3-pyridinyl)-1-propan-2-ylindol-3-yl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?

The IUPAC name of carbon dioxide;8-[[5-(6-fluoro-3-pyridinyl)-1-propan-2-ylindol-3-yl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 159659658) is carbon dioxide;8-[[5-(6-fluoro-3-pyridinyl)-1-propan-2-ylindol-3-yl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

What is the SMILES notation for carbon dioxide;8-[[5-(6-fluoro-3-pyridinyl)-1-propan-2-ylindol-3-yl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?

The canonical SMILES for carbon dioxide;8-[[5-(6-fluoro-3-pyridinyl)-1-propan-2-ylindol-3-yl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one is CC(C)n1cc(CN2CCC3(CC2)CN(c2ccccc2)C(=O)O3)c2cc(-c3ccc(F)nc3)ccc21.O=C=O.

What is the InChIKey of carbon dioxide;8-[[5-(6-fluoro-3-pyridinyl)-1-propan-2-ylindol-3-yl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?

The InChIKey is MSQDGTSQWHQHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN4O2.CO2/c1-21(2)34-19-24(26-16-22(8-10-27(26)34)23-9-11-28(31)32-17-23)18-33-14-12-30(13-15-33)20-35(29(36)37-30)25-6-4-3-5-7-25;2-1-3/h3-11,16-17,19,21H,12-15,18,20H2,1-2H3;.

What are the key properties of carbon dioxide;8-[[5-(6-fluoro-3-pyridinyl)-1-propan-2-ylindol-3-yl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?

carbon dioxide;8-[[5-(6-fluoro-3-pyridinyl)-1-propan-2-ylindol-3-yl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 542.61 g/mol, XLogP of 5.83, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for carbon dioxide;8-[[5-(6-fluoro-3-pyridinyl)-1-propan-2-ylindol-3-yl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 159659658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).