1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[2-fluoro-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]methyl]imidazolidin-2-one

C28H35FN4O3 — CID 174234027

About 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[2-fluoro-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]methyl]imidazolidin-2-one

1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[2-fluoro-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]methyl]imidazolidin-2-one (PubChem CID 174234027) has the molecular formula C28H35FN4O3 and a molecular weight of 494.61 g/mol. Its IUPAC name is 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[2-fluoro-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]methyl]imidazolidin-2-one.

Molecular Properties

• Compound Name: 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[2-fluoro-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]methyl]imidazolidin-2-one
• PubChem CID: 174234027
• Molecular Formula: C28H35FN4O3
• Molecular Weight: 494.61 g/mol
• Exact Mass: 494.27
• IUPAC Name: 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[2-fluoro-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]methyl]imidazolidin-2-one
• SMILES: O=C1N(Cc2ccc(N3C4CCC3COC4)cc2F)CCN1CC(O)CN1CCc2ccccc2C1
• InChI: InChI=1S/C28H35FN4O3/c29-27-13-23(33-24-7-8-25(33)19-36-18-24)6-5-22(27)15-31-11-12-32(28(31)35)17-26(34)16-30-10-9-20-3-1-2-4-21(20)14-30/h1-6,13,24-26,34H,7-12,14-19H2
• InChIKey: IELJPVLCDHOPDY-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 59.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.61
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[2-fluoro-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]methyl]imidazolidin-2-one?

The IUPAC name of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[2-fluoro-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]methyl]imidazolidin-2-one (CID 174234027) is 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[2-fluoro-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]methyl]imidazolidin-2-one.

What is the SMILES notation for 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[2-fluoro-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]methyl]imidazolidin-2-one?

The canonical SMILES for 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[2-fluoro-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]methyl]imidazolidin-2-one is O=C1N(Cc2ccc(N3C4CCC3COC4)cc2F)CCN1CC(O)CN1CCc2ccccc2C1.

What is the InChIKey of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[2-fluoro-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]methyl]imidazolidin-2-one?

The InChIKey is IELJPVLCDHOPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN4O3/c29-27-13-23(33-24-7-8-25(33)19-36-18-24)6-5-22(27)15-31-11-12-32(28(31)35)17-26(34)16-30-10-9-20-3-1-2-4-21(20)14-30/h1-6,13,24-26,34H,7-12,14-19H2.

What are the key properties of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[2-fluoro-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]methyl]imidazolidin-2-one?

1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[2-fluoro-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]methyl]imidazolidin-2-one has a molecular weight of 494.61 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[2-fluoro-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]methyl]imidazolidin-2-one is sourced from PubChem (CID 174234027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).