2-[3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-3,10-diazaspiro[5.6]dodecan-10-yl]acetaldehyde;methanol

C39H50F3N3O3 — CID 164924455

About 2-[3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-3,10-diazaspiro[5.6]dodecan-10-yl]acetaldehyde;methanol

2-[3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-3,10-diazaspiro[5.6]dodecan-10-yl]acetaldehyde;methanol (PubChem CID 164924455) has the molecular formula C39H50F3N3O3 and a molecular weight of 665.84 g/mol. Its IUPAC name is 2-[3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-3,10-diazaspiro[5.6]dodecan-10-yl]acetaldehyde;methanol.

Molecular Properties

• Compound Name: 2-[3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-3,10-diazaspiro[5.6]dodecan-10-yl]acetaldehyde;methanol
• PubChem CID: 164924455
• Molecular Formula: C39H50F3N3O3
• Molecular Weight: 665.84 g/mol
• Exact Mass: 665.38
• IUPAC Name: 2-[3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-3,10-diazaspiro[5.6]dodecan-10-yl]acetaldehyde;methanol
• SMILES: CC(C)(F)CN1CCc2cc(OCc3ccccc3)ccc2C1c1c(F)cc(N2CCC3(CCCN(CC=O)CC3)CC2)cc1F.CO
• InChI: InChI=1S/C38H46F3N3O2.CH4O/c1-37(2,41)27-44-17-11-29-23-31(46-26-28-7-4-3-5-8-28)9-10-32(29)36(44)35-33(39)24-30(25-34(35)40)43-19-14-38(15-20-43)12-6-16-42(18-13-38)21-22-45;1-2/h3-5,7-10,22-25,36H,6,11-21,26-27H2,1-2H3;2H,1H3
• InChIKey: LSDTUQIMCJLADU-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 56.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.84
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-3,10-diazaspiro[5.6]dodecan-10-yl]acetaldehyde;methanol?

The IUPAC name of 2-[3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-3,10-diazaspiro[5.6]dodecan-10-yl]acetaldehyde;methanol (CID 164924455) is 2-[3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-3,10-diazaspiro[5.6]dodecan-10-yl]acetaldehyde;methanol.

What is the SMILES notation for 2-[3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-3,10-diazaspiro[5.6]dodecan-10-yl]acetaldehyde;methanol?

The canonical SMILES for 2-[3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-3,10-diazaspiro[5.6]dodecan-10-yl]acetaldehyde;methanol is CC(C)(F)CN1CCc2cc(OCc3ccccc3)ccc2C1c1c(F)cc(N2CCC3(CCCN(CC=O)CC3)CC2)cc1F.CO.

What is the InChIKey of 2-[3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-3,10-diazaspiro[5.6]dodecan-10-yl]acetaldehyde;methanol?

The InChIKey is LSDTUQIMCJLADU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46F3N3O2.CH4O/c1-37(2,41)27-44-17-11-29-23-31(46-26-28-7-4-3-5-8-28)9-10-32(29)36(44)35-33(39)24-30(25-34(35)40)43-19-14-38(15-20-43)12-6-16-42(18-13-38)21-22-45;1-2/h3-5,7-10,22-25,36H,6,11-21,26-27H2,1-2H3;2H,1H3.

What are the key properties of 2-[3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-3,10-diazaspiro[5.6]dodecan-10-yl]acetaldehyde;methanol?

2-[3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-3,10-diazaspiro[5.6]dodecan-10-yl]acetaldehyde;methanol has a molecular weight of 665.84 g/mol, XLogP of 7.12, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-3,10-diazaspiro[5.6]dodecan-10-yl]acetaldehyde;methanol is sourced from PubChem (CID 164924455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).