[9-(dimethylamino)-5-(methylamino)-4,9-diphenyl-1-azaspiro[5.5]undec-4-en-1-yl]-[4-fluoro-3-(2-fluoropropan-2-yl)phenyl]methanone;ethane

C39H53F2N3O — CID 143307068

About [9-(dimethylamino)-5-(methylamino)-4,9-diphenyl-1-azaspiro[5.5]undec-4-en-1-yl]-[4-fluoro-3-(2-fluoropropan-2-yl)phenyl]methanone;ethane

[9-(dimethylamino)-5-(methylamino)-4,9-diphenyl-1-azaspiro[5.5]undec-4-en-1-yl]-[4-fluoro-3-(2-fluoropropan-2-yl)phenyl]methanone;ethane (PubChem CID 143307068) has the molecular formula C39H53F2N3O and a molecular weight of 617.87 g/mol. Its IUPAC name is [9-(dimethylamino)-5-(methylamino)-4,9-diphenyl-1-azaspiro[5.5]undec-4-en-1-yl]-[4-fluoro-3-(2-fluoropropan-2-yl)phenyl]methanone;ethane.

Molecular Properties

• Compound Name: [9-(dimethylamino)-5-(methylamino)-4,9-diphenyl-1-azaspiro[5.5]undec-4-en-1-yl]-[4-fluoro-3-(2-fluoropropan-2-yl)phenyl]methanone;ethane
• PubChem CID: 143307068
• Molecular Formula: C39H53F2N3O
• Molecular Weight: 617.87 g/mol
• Exact Mass: 617.42
• IUPAC Name: [9-(dimethylamino)-5-(methylamino)-4,9-diphenyl-1-azaspiro[5.5]undec-4-en-1-yl]-[4-fluoro-3-(2-fluoropropan-2-yl)phenyl]methanone;ethane
• SMILES: CC.CC.CNC1=C(c2ccccc2)CCN(C(=O)c2ccc(F)c(C(C)(C)F)c2)C12CCC(c1ccccc1)(N(C)C)CC2
• InChI: InChI=1S/C35H41F2N3O.2C2H6/c1-33(2,37)29-24-26(16-17-30(29)36)32(41)40-23-18-28(25-12-8-6-9-13-25)31(38-3)35(40)21-19-34(20-22-35,39(4)5)27-14-10-7-11-15-27;2*1-2/h6-17,24,38H,18-23H2,1-5H3;2*1-2H3
• InChIKey: WONUUCDTXBSLPD-UHFFFAOYSA-N
• XLogP: 9.33
• TPSA: 35.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.87
LogP ≤ 5	9.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [9-(dimethylamino)-5-(methylamino)-4,9-diphenyl-1-azaspiro[5.5]undec-4-en-1-yl]-[4-fluoro-3-(2-fluoropropan-2-yl)phenyl]methanone;ethane?

The IUPAC name of [9-(dimethylamino)-5-(methylamino)-4,9-diphenyl-1-azaspiro[5.5]undec-4-en-1-yl]-[4-fluoro-3-(2-fluoropropan-2-yl)phenyl]methanone;ethane (CID 143307068) is [9-(dimethylamino)-5-(methylamino)-4,9-diphenyl-1-azaspiro[5.5]undec-4-en-1-yl]-[4-fluoro-3-(2-fluoropropan-2-yl)phenyl]methanone;ethane.

What is the SMILES notation for [9-(dimethylamino)-5-(methylamino)-4,9-diphenyl-1-azaspiro[5.5]undec-4-en-1-yl]-[4-fluoro-3-(2-fluoropropan-2-yl)phenyl]methanone;ethane?

The canonical SMILES for [9-(dimethylamino)-5-(methylamino)-4,9-diphenyl-1-azaspiro[5.5]undec-4-en-1-yl]-[4-fluoro-3-(2-fluoropropan-2-yl)phenyl]methanone;ethane is CC.CC.CNC1=C(c2ccccc2)CCN(C(=O)c2ccc(F)c(C(C)(C)F)c2)C12CCC(c1ccccc1)(N(C)C)CC2.

What is the InChIKey of [9-(dimethylamino)-5-(methylamino)-4,9-diphenyl-1-azaspiro[5.5]undec-4-en-1-yl]-[4-fluoro-3-(2-fluoropropan-2-yl)phenyl]methanone;ethane?

The InChIKey is WONUUCDTXBSLPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41F2N3O.2C2H6/c1-33(2,37)29-24-26(16-17-30(29)36)32(41)40-23-18-28(25-12-8-6-9-13-25)31(38-3)35(40)21-19-34(20-22-35,39(4)5)27-14-10-7-11-15-27;2*1-2/h6-17,24,38H,18-23H2,1-5H3;2*1-2H3.

What are the key properties of [9-(dimethylamino)-5-(methylamino)-4,9-diphenyl-1-azaspiro[5.5]undec-4-en-1-yl]-[4-fluoro-3-(2-fluoropropan-2-yl)phenyl]methanone;ethane?

[9-(dimethylamino)-5-(methylamino)-4,9-diphenyl-1-azaspiro[5.5]undec-4-en-1-yl]-[4-fluoro-3-(2-fluoropropan-2-yl)phenyl]methanone;ethane has a molecular weight of 617.87 g/mol, XLogP of 9.33, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [9-(dimethylamino)-5-(methylamino)-4,9-diphenyl-1-azaspiro[5.5]undec-4-en-1-yl]-[4-fluoro-3-(2-fluoropropan-2-yl)phenyl]methanone;ethane is sourced from PubChem (CID 143307068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).