6-[(2,2-difluorocyclopropyl)methoxy]-2-[[4-[[[(E)-1-(3-fluorocyclobutyl)prop-1-enyl]amino]methyl]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-4-ol

C28H33F3N2O2 — CID 145042903

About 6-[(2,2-difluorocyclopropyl)methoxy]-2-[[4-[[[(E)-1-(3-fluorocyclobutyl)prop-1-enyl]amino]methyl]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-4-ol

6-[(2,2-difluorocyclopropyl)methoxy]-2-[[4-[[[(E)-1-(3-fluorocyclobutyl)prop-1-enyl]amino]methyl]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-4-ol (PubChem CID 145042903) has the molecular formula C28H33F3N2O2 and a molecular weight of 486.58 g/mol. Its IUPAC name is 6-[(2,2-difluorocyclopropyl)methoxy]-2-[[4-[[[(E)-1-(3-fluorocyclobutyl)prop-1-enyl]amino]methyl]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-4-ol.

Molecular Properties

• Compound Name: 6-[(2,2-difluorocyclopropyl)methoxy]-2-[[4-[[[(E)-1-(3-fluorocyclobutyl)prop-1-enyl]amino]methyl]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-4-ol
• PubChem CID: 145042903
• Molecular Formula: C28H33F3N2O2
• Molecular Weight: 486.58 g/mol
• Exact Mass: 486.25
• IUPAC Name: 6-[(2,2-difluorocyclopropyl)methoxy]-2-[[4-[[[(E)-1-(3-fluorocyclobutyl)prop-1-enyl]amino]methyl]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-4-ol
• SMILES: C/C=C(/NCc1ccc(CN2Cc3ccc(OCC4CC4(F)F)cc3C(O)C2)cc1)C1CC(F)C1
• InChI: InChI=1S/C28H33F3N2O2/c1-2-26(21-9-23(29)10-21)32-13-18-3-5-19(6-4-18)14-33-15-20-7-8-24(11-25(20)27(34)16-33)35-17-22-12-28(22,30)31/h2-8,11,21-23,27,32,34H,9-10,12-17H2,1H3/b26-2+
• InChIKey: LNRVRNJVSLVACM-CKIAUBSUSA-N
• XLogP: 5.51
• TPSA: 44.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.58
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-[(2,2-difluorocyclopropyl)methoxy]-2-[[4-[[[(E)-1-(3-fluorocyclobutyl)prop-1-enyl]amino]methyl]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-4-ol?

The IUPAC name of 6-[(2,2-difluorocyclopropyl)methoxy]-2-[[4-[[[(E)-1-(3-fluorocyclobutyl)prop-1-enyl]amino]methyl]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-4-ol (CID 145042903) is 6-[(2,2-difluorocyclopropyl)methoxy]-2-[[4-[[[(E)-1-(3-fluorocyclobutyl)prop-1-enyl]amino]methyl]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-4-ol.

What is the SMILES notation for 6-[(2,2-difluorocyclopropyl)methoxy]-2-[[4-[[[(E)-1-(3-fluorocyclobutyl)prop-1-enyl]amino]methyl]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-4-ol?

The canonical SMILES for 6-[(2,2-difluorocyclopropyl)methoxy]-2-[[4-[[[(E)-1-(3-fluorocyclobutyl)prop-1-enyl]amino]methyl]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-4-ol is C/C=C(/NCc1ccc(CN2Cc3ccc(OCC4CC4(F)F)cc3C(O)C2)cc1)C1CC(F)C1.

What is the InChIKey of 6-[(2,2-difluorocyclopropyl)methoxy]-2-[[4-[[[(E)-1-(3-fluorocyclobutyl)prop-1-enyl]amino]methyl]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-4-ol?

The InChIKey is LNRVRNJVSLVACM-CKIAUBSUSA-N. The full InChI is InChI=1S/C28H33F3N2O2/c1-2-26(21-9-23(29)10-21)32-13-18-3-5-19(6-4-18)14-33-15-20-7-8-24(11-25(20)27(34)16-33)35-17-22-12-28(22,30)31/h2-8,11,21-23,27,32,34H,9-10,12-17H2,1H3/b26-2+.

What are the key properties of 6-[(2,2-difluorocyclopropyl)methoxy]-2-[[4-[[[(E)-1-(3-fluorocyclobutyl)prop-1-enyl]amino]methyl]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-4-ol?

6-[(2,2-difluorocyclopropyl)methoxy]-2-[[4-[[[(E)-1-(3-fluorocyclobutyl)prop-1-enyl]amino]methyl]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-4-ol has a molecular weight of 486.58 g/mol, XLogP of 5.51, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2,2-difluorocyclopropyl)methoxy]-2-[[4-[[[(E)-1-(3-fluorocyclobutyl)prop-1-enyl]amino]methyl]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-4-ol is sourced from PubChem (CID 145042903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).