8-(3,5-difluorophenyl)-2,8-diazaspiro[4.5]decane;2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

C30H39F3N4 — CID 164923601

About 8-(3,5-difluorophenyl)-2,8-diazaspiro[4.5]decane;2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

8-(3,5-difluorophenyl)-2,8-diazaspiro[4.5]decane;2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 164923601) has the molecular formula C30H39F3N4 and a molecular weight of 512.66 g/mol. Its IUPAC name is 8-(3,5-difluorophenyl)-2,8-diazaspiro[4.5]decane;2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

• Compound Name: 8-(3,5-difluorophenyl)-2,8-diazaspiro[4.5]decane;2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
• PubChem CID: 164923601
• Molecular Formula: C30H39F3N4
• Molecular Weight: 512.66 g/mol
• Exact Mass: 512.31
• IUPAC Name: 8-(3,5-difluorophenyl)-2,8-diazaspiro[4.5]decane;2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
• SMILES: CC1Cc2c([nH]c3ccccc23)CN1CC(C)(C)F.Fc1cc(F)cc(N2CCC3(CCNC3)CC2)c1
• InChI: InChI=1S/C16H21FN2.C14H18F2N2/c1-11-8-13-12-6-4-5-7-14(12)18-15(13)9-19(11)10-16(2,3)17;15-11-7-12(16)9-13(8-11)18-5-2-14(3-6-18)1-4-17-10-14/h4-7,11,18H,8-10H2,1-3H3;7-9,17H,1-6,10H2
• InChIKey: RTIKYZZPRBSXPU-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 34.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.66
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-(3,5-difluorophenyl)-2,8-diazaspiro[4.5]decane;2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The IUPAC name of 8-(3,5-difluorophenyl)-2,8-diazaspiro[4.5]decane;2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 164923601) is 8-(3,5-difluorophenyl)-2,8-diazaspiro[4.5]decane;2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.

What is the SMILES notation for 8-(3,5-difluorophenyl)-2,8-diazaspiro[4.5]decane;2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The canonical SMILES for 8-(3,5-difluorophenyl)-2,8-diazaspiro[4.5]decane;2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is CC1Cc2c([nH]c3ccccc23)CN1CC(C)(C)F.Fc1cc(F)cc(N2CCC3(CCNC3)CC2)c1.

What is the InChIKey of 8-(3,5-difluorophenyl)-2,8-diazaspiro[4.5]decane;2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The InChIKey is RTIKYZZPRBSXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2.C14H18F2N2/c1-11-8-13-12-6-4-5-7-14(12)18-15(13)9-19(11)10-16(2,3)17;15-11-7-12(16)9-13(8-11)18-5-2-14(3-6-18)1-4-17-10-14/h4-7,11,18H,8-10H2,1-3H3;7-9,17H,1-6,10H2.

What are the key properties of 8-(3,5-difluorophenyl)-2,8-diazaspiro[4.5]decane;2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?

8-(3,5-difluorophenyl)-2,8-diazaspiro[4.5]decane;2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 512.66 g/mol, XLogP of 6.21, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(3,5-difluorophenyl)-2,8-diazaspiro[4.5]decane;2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 164923601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).