2-[4-[(3R)-2-(2,2-difluoropropyl)-3,6-dimethyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-9-prop-2-enyl-2,9-diazaspiro[4.6]undecane

C32H41F4N3 — CID 164923037

About 2-[4-[(3R)-2-(2,2-difluoropropyl)-3,6-dimethyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-9-prop-2-enyl-2,9-diazaspiro[4.6]undecane

2-[4-[(3R)-2-(2,2-difluoropropyl)-3,6-dimethyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-9-prop-2-enyl-2,9-diazaspiro[4.6]undecane (PubChem CID 164923037) has the molecular formula C32H41F4N3 and a molecular weight of 543.69 g/mol. Its IUPAC name is 2-[4-[(3R)-2-(2,2-difluoropropyl)-3,6-dimethyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-9-prop-2-enyl-2,9-diazaspiro[4.6]undecane.

Molecular Properties

• Compound Name: 2-[4-[(3R)-2-(2,2-difluoropropyl)-3,6-dimethyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-9-prop-2-enyl-2,9-diazaspiro[4.6]undecane
• PubChem CID: 164923037
• Molecular Formula: C32H41F4N3
• Molecular Weight: 543.69 g/mol
• Exact Mass: 543.32
• IUPAC Name: 2-[4-[(3R)-2-(2,2-difluoropropyl)-3,6-dimethyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-9-prop-2-enyl-2,9-diazaspiro[4.6]undecane
• SMILES: C=CCN1CCCC2(CC1)CCN(c1cc(F)c(C3c4ccc(C)cc4C[C@@H](C)N3CC(C)(F)F)c(F)c1)C2
• InChI: InChI=1S/C32H41F4N3/c1-5-12-37-13-6-9-32(10-14-37)11-15-38(21-32)25-18-27(33)29(28(34)19-25)30-26-8-7-22(2)16-24(26)17-23(3)39(30)20-31(4,35)36/h5,7-8,16,18-19,23,30H,1,6,9-15,17,20-21H2,2-4H3/t23-,30?,32?/m1/s1
• InChIKey: DWPSMACJTRXZQO-KJYSYULASA-N
• XLogP: 7.13
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.69
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3R)-2-(2,2-difluoropropyl)-3,6-dimethyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-9-prop-2-enyl-2,9-diazaspiro[4.6]undecane?

The IUPAC name of 2-[4-[(3R)-2-(2,2-difluoropropyl)-3,6-dimethyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-9-prop-2-enyl-2,9-diazaspiro[4.6]undecane (CID 164923037) is 2-[4-[(3R)-2-(2,2-difluoropropyl)-3,6-dimethyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-9-prop-2-enyl-2,9-diazaspiro[4.6]undecane.

What is the SMILES notation for 2-[4-[(3R)-2-(2,2-difluoropropyl)-3,6-dimethyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-9-prop-2-enyl-2,9-diazaspiro[4.6]undecane?

The canonical SMILES for 2-[4-[(3R)-2-(2,2-difluoropropyl)-3,6-dimethyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-9-prop-2-enyl-2,9-diazaspiro[4.6]undecane is C=CCN1CCCC2(CC1)CCN(c1cc(F)c(C3c4ccc(C)cc4C[C@@H](C)N3CC(C)(F)F)c(F)c1)C2.

What is the InChIKey of 2-[4-[(3R)-2-(2,2-difluoropropyl)-3,6-dimethyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-9-prop-2-enyl-2,9-diazaspiro[4.6]undecane?

The InChIKey is DWPSMACJTRXZQO-KJYSYULASA-N. The full InChI is InChI=1S/C32H41F4N3/c1-5-12-37-13-6-9-32(10-14-37)11-15-38(21-32)25-18-27(33)29(28(34)19-25)30-26-8-7-22(2)16-24(26)17-23(3)39(30)20-31(4,35)36/h5,7-8,16,18-19,23,30H,1,6,9-15,17,20-21H2,2-4H3/t23-,30?,32?/m1/s1.

What are the key properties of 2-[4-[(3R)-2-(2,2-difluoropropyl)-3,6-dimethyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-9-prop-2-enyl-2,9-diazaspiro[4.6]undecane?

2-[4-[(3R)-2-(2,2-difluoropropyl)-3,6-dimethyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-9-prop-2-enyl-2,9-diazaspiro[4.6]undecane has a molecular weight of 543.69 g/mol, XLogP of 7.13, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(3R)-2-(2,2-difluoropropyl)-3,6-dimethyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-9-prop-2-enyl-2,9-diazaspiro[4.6]undecane is sourced from PubChem (CID 164923037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).