3-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1,1-dimethylurea

C25H30F3N3O2 — CID 118940413

About 3-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1,1-dimethylurea

3-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1,1-dimethylurea (PubChem CID 118940413) has the molecular formula C25H30F3N3O2 and a molecular weight of 461.53 g/mol. Its IUPAC name is 3-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1,1-dimethylurea.

Molecular Properties

• Compound Name: 3-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1,1-dimethylurea
• PubChem CID: 118940413
• Molecular Formula: C25H30F3N3O2
• Molecular Weight: 461.53 g/mol
• Exact Mass: 461.23
• IUPAC Name: 3-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1,1-dimethylurea
• SMILES: C[C@H](NC(=O)N(C)C)c1ccc(CN2Cc3ccc(OCC4CC4(F)F)cc3C(F)C2)cc1
• InChI: InChI=1S/C25H30F3N3O2/c1-16(29-24(32)30(2)3)18-6-4-17(5-7-18)12-31-13-19-8-9-21(10-22(19)23(26)14-31)33-15-20-11-25(20,27)28/h4-10,16,20,23H,11-15H2,1-3H3,(H,29,32)/t16-,20?,23?/m0/s1
• InChIKey: UJWZZUOEXACORF-LIEIEOFGSA-N
• XLogP: 5.08
• TPSA: 44.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.53
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1,1-dimethylurea?

The IUPAC name of 3-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1,1-dimethylurea (CID 118940413) is 3-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1,1-dimethylurea.

What is the SMILES notation for 3-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1,1-dimethylurea?

The canonical SMILES for 3-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1,1-dimethylurea is C[C@H](NC(=O)N(C)C)c1ccc(CN2Cc3ccc(OCC4CC4(F)F)cc3C(F)C2)cc1.

What is the InChIKey of 3-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1,1-dimethylurea?

The InChIKey is UJWZZUOEXACORF-LIEIEOFGSA-N. The full InChI is InChI=1S/C25H30F3N3O2/c1-16(29-24(32)30(2)3)18-6-4-17(5-7-18)12-31-13-19-8-9-21(10-22(19)23(26)14-31)33-15-20-11-25(20,27)28/h4-10,16,20,23H,11-15H2,1-3H3,(H,29,32)/t16-,20?,23?/m0/s1.

What are the key properties of 3-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1,1-dimethylurea?

3-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1,1-dimethylurea has a molecular weight of 461.53 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S)-1-[4-[[6-[(2,2-difluorocyclopropyl)methoxy]-4-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1,1-dimethylurea is sourced from PubChem (CID 118940413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).