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

C28H35FN4O3 — CID 155464083

IUPAC1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[3-fluoro-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]methyl]imidazolidin-2-one
SMILESO=C1N(Cc2ccc(N3C4CCC3COC4)c(F)c2)CCN1C[C@H](O)CN1CCc2ccccc2C1
InChIInChI=1S/C28H35FN4O3/c29-26-13-20(5-8-27(26)33-23-6-7-24(33)19-36-18-23)14-31-11-12-32(28(31)35)17-25(34)16-30-10-9-21-3-1-2-4-22(21)15-30/h1-5,8,13,23-25,34H,6-7,9-12,14-19H2/t23?,24?,25-/m1/s1
InChIKeyQDDMQYDCSCKBTC-DDJHWDJXSA-N
MW494.61 g/mol
LogP2.85
Rot. Bonds7

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

1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[3-fluoro-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]methyl]imidazolidin-2-one (PubChem CID 155464083) has the molecular formula C28H35FN4O3 and a molecular weight of 494.61 g/mol. Its IUPAC name is 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[3-fluoro-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]methyl]imidazolidin-2-one.

Molecular Properties

Compound Name1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[3-fluoro-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]methyl]imidazolidin-2-one
PubChem CID155464083
Molecular FormulaC28H35FN4O3
Molecular Weight494.61 g/mol
Exact Mass494.27
IUPAC Name1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[3-fluoro-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]methyl]imidazolidin-2-one
SMILESO=C1N(Cc2ccc(N3C4CCC3COC4)c(F)c2)CCN1C[C@H](O)CN1CCc2ccccc2C1
InChIInChI=1S/C28H35FN4O3/c29-26-13-20(5-8-27(26)33-23-6-7-24(33)19-36-18-23)14-31-11-12-32(28(31)35)17-25(34)16-30-10-9-21-3-1-2-4-22(21)15-30/h1-5,8,13,23-25,34H,6-7,9-12,14-19H2/t23?,24?,25-/m1/s1
InChIKeyQDDMQYDCSCKBTC-DDJHWDJXSA-N
XLogP2.85
TPSA59.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.61
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

1-[(2R)-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 155464220
US11365205, Example 3
CID 139527146
1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]methyl]imidazolidin-2-one
CID 155464202
8-[4-[[3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-2-methylideneimidazolidin-1-yl]methyl]-3-fluorophenyl]-3-oxa-8-azabicyclo[3.2.1]octane
CID 159092771
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
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[3-fluoro-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]methyl]imidazolidin-2-one
CID 174234028
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]methyl]imidazolidin-2-one
CID 174234023

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[3-fluoro-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]methyl]imidazolidin-2-one?
The IUPAC name of 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[3-fluoro-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]methyl]imidazolidin-2-one (CID 155464083) is 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[3-fluoro-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]methyl]imidazolidin-2-one.
What is the SMILES notation for 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[3-fluoro-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]methyl]imidazolidin-2-one?
The canonical SMILES for 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[3-fluoro-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]methyl]imidazolidin-2-one is O=C1N(Cc2ccc(N3C4CCC3COC4)c(F)c2)CCN1C[C@H](O)CN1CCc2ccccc2C1.
What is the InChIKey of 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[3-fluoro-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]methyl]imidazolidin-2-one?
The InChIKey is QDDMQYDCSCKBTC-DDJHWDJXSA-N. The full InChI is InChI=1S/C28H35FN4O3/c29-26-13-20(5-8-27(26)33-23-6-7-24(33)19-36-18-23)14-31-11-12-32(28(31)35)17-25(34)16-30-10-9-21-3-1-2-4-22(21)15-30/h1-5,8,13,23-25,34H,6-7,9-12,14-19H2/t23?,24?,25-/m1/s1.
What are the key properties of 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[3-fluoro-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]methyl]imidazolidin-2-one?
1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[3-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-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[3-fluoro-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]methyl]imidazolidin-2-one is sourced from PubChem (CID 155464083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).