1-[(1S)-1-[(1S)-2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]propyl]-3-propan-2-ylurea

C25H34FN3O3 — CID 93151432

About 1-[(1S)-1-[(1S)-2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]propyl]-3-propan-2-ylurea

1-[(1S)-1-[(1S)-2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]propyl]-3-propan-2-ylurea (PubChem CID 93151432) has the molecular formula C25H34FN3O3 and a molecular weight of 443.56 g/mol. Its IUPAC name is 1-[(1S)-1-[(1S)-2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]propyl]-3-propan-2-ylurea.

Molecular Properties

• Compound Name: 1-[(1S)-1-[(1S)-2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]propyl]-3-propan-2-ylurea
• PubChem CID: 93151432
• Molecular Formula: C25H34FN3O3
• Molecular Weight: 443.56 g/mol
• Exact Mass: 443.26
• IUPAC Name: 1-[(1S)-1-[(1S)-2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]propyl]-3-propan-2-ylurea
• SMILES: CC[C@H](NC(=O)NC(C)C)[C@@H]1c2cc(OC)c(OC)cc2CCN1Cc1ccc(F)cc1
• InChI: InChI=1S/C25H34FN3O3/c1-6-21(28-25(30)27-16(2)3)24-20-14-23(32-5)22(31-4)13-18(20)11-12-29(24)15-17-7-9-19(26)10-8-17/h7-10,13-14,16,21,24H,6,11-12,15H2,1-5H3,(H2,27,28,30)/t21-,24-/m0/s1
• InChIKey: LBBNJWNVAZKHAZ-URXFXBBRSA-N
• XLogP: 4.43
• TPSA: 62.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• 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-[(1S)-1-[(1S)-2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]propyl]-3-propan-2-ylurea?

The IUPAC name of 1-[(1S)-1-[(1S)-2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]propyl]-3-propan-2-ylurea (CID 93151432) is 1-[(1S)-1-[(1S)-2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]propyl]-3-propan-2-ylurea.

What is the SMILES notation for 1-[(1S)-1-[(1S)-2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]propyl]-3-propan-2-ylurea?

The canonical SMILES for 1-[(1S)-1-[(1S)-2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]propyl]-3-propan-2-ylurea is CC[C@H](NC(=O)NC(C)C)[C@@H]1c2cc(OC)c(OC)cc2CCN1Cc1ccc(F)cc1.

What is the InChIKey of 1-[(1S)-1-[(1S)-2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]propyl]-3-propan-2-ylurea?

The InChIKey is LBBNJWNVAZKHAZ-URXFXBBRSA-N. The full InChI is InChI=1S/C25H34FN3O3/c1-6-21(28-25(30)27-16(2)3)24-20-14-23(32-5)22(31-4)13-18(20)11-12-29(24)15-17-7-9-19(26)10-8-17/h7-10,13-14,16,21,24H,6,11-12,15H2,1-5H3,(H2,27,28,30)/t21-,24-/m0/s1.

What are the key properties of 1-[(1S)-1-[(1S)-2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]propyl]-3-propan-2-ylurea?

1-[(1S)-1-[(1S)-2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]propyl]-3-propan-2-ylurea has a molecular weight of 443.56 g/mol, XLogP of 4.43, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-1-[(1S)-2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]propyl]-3-propan-2-ylurea is sourced from PubChem (CID 93151432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).