1-tert-butyl-3-[(1S)-1-[(1S)-2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]urea

C25H34FN3O3 — CID 93149551

About 1-tert-butyl-3-[(1S)-1-[(1S)-2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]urea

1-tert-butyl-3-[(1S)-1-[(1S)-2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]urea (PubChem CID 93149551) has the molecular formula C25H34FN3O3 and a molecular weight of 443.56 g/mol. Its IUPAC name is 1-tert-butyl-3-[(1S)-1-[(1S)-2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]urea.

Molecular Properties

• Compound Name: 1-tert-butyl-3-[(1S)-1-[(1S)-2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]urea
• PubChem CID: 93149551
• Molecular Formula: C25H34FN3O3
• Molecular Weight: 443.56 g/mol
• Exact Mass: 443.26
• IUPAC Name: 1-tert-butyl-3-[(1S)-1-[(1S)-2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]urea
• SMILES: COc1cc2c(cc1OC)[C@@H]([C@H](C)NC(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)CC2
• InChI: InChI=1S/C25H34FN3O3/c1-16(27-24(30)28-25(2,3)4)23-20-14-22(32-6)21(31-5)13-18(20)11-12-29(23)15-17-7-9-19(26)10-8-17/h7-10,13-14,16,23H,11-12,15H2,1-6H3,(H2,27,28,30)/t16-,23+/m0/s1
• InChIKey: BLHMSWAHOPBXEF-QMHKHESXSA-N
• XLogP: 4.43
• TPSA: 62.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.56
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[(1S)-1-[(1S)-2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]urea?

The IUPAC name of 1-tert-butyl-3-[(1S)-1-[(1S)-2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]urea (CID 93149551) is 1-tert-butyl-3-[(1S)-1-[(1S)-2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]urea.

What is the SMILES notation for 1-tert-butyl-3-[(1S)-1-[(1S)-2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]urea?

The canonical SMILES for 1-tert-butyl-3-[(1S)-1-[(1S)-2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]urea is COc1cc2c(cc1OC)[C@@H]([C@H](C)NC(=O)NC(C)(C)C)N(Cc1ccc(F)cc1)CC2.

What is the InChIKey of 1-tert-butyl-3-[(1S)-1-[(1S)-2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]urea?

The InChIKey is BLHMSWAHOPBXEF-QMHKHESXSA-N. The full InChI is InChI=1S/C25H34FN3O3/c1-16(27-24(30)28-25(2,3)4)23-20-14-22(32-6)21(31-5)13-18(20)11-12-29(23)15-17-7-9-19(26)10-8-17/h7-10,13-14,16,23H,11-12,15H2,1-6H3,(H2,27,28,30)/t16-,23+/m0/s1.

What are the key properties of 1-tert-butyl-3-[(1S)-1-[(1S)-2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]urea?

1-tert-butyl-3-[(1S)-1-[(1S)-2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]urea has a molecular weight of 443.56 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-3-[(1S)-1-[(1S)-2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]urea is sourced from PubChem (CID 93149551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).