1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[3-fluoro-5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-2-pyridinyl]methyl]imidazolidin-2-one

C27H34FN5O3 — CID 166637170

IUPAC1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[3-fluoro-5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-2-pyridinyl]methyl]imidazolidin-2-one
SMILESO=C1N(Cc2ncc(N3C4CCC3COC4)cc2F)CCN1C[C@H](O)CN1CCc2ccccc2C1
InChIInChI=1S/C27H34FN5O3/c28-25-11-23(33-21-5-6-22(33)18-36-17-21)12-29-26(25)16-32-10-9-31(27(32)35)15-24(34)14-30-8-7-19-3-1-2-4-20(19)13-30/h1-4,11-12,21-22,24,34H,5-10,13-18H2/t21?,22?,24-/m1/s1
InChIKeyARDZPPAWGXRFDF-UBVWURDFSA-N
MW495.60 g/mol
LogP2.25
Rot. Bonds7

About 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[3-fluoro-5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-2-pyridinyl]methyl]imidazolidin-2-one

1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[3-fluoro-5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-2-pyridinyl]methyl]imidazolidin-2-one (PubChem CID 166637170) has the molecular formula C27H34FN5O3 and a molecular weight of 495.60 g/mol. Its IUPAC name is 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[3-fluoro-5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-2-pyridinyl]methyl]imidazolidin-2-one.

Molecular Properties

Compound Name1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[3-fluoro-5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-2-pyridinyl]methyl]imidazolidin-2-one
PubChem CID166637170
Molecular FormulaC27H34FN5O3
Molecular Weight495.60 g/mol
Exact Mass495.26
IUPAC Name1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[3-fluoro-5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-2-pyridinyl]methyl]imidazolidin-2-one
SMILESO=C1N(Cc2ncc(N3C4CCC3COC4)cc2F)CCN1C[C@H](O)CN1CCc2ccccc2C1
InChIInChI=1S/C27H34FN5O3/c28-25-11-23(33-21-5-6-22(33)18-36-17-21)12-29-26(25)16-32-10-9-31(27(32)35)15-24(34)14-30-8-7-19-3-1-2-4-20(19)13-30/h1-4,11-12,21-22,24,34H,5-10,13-18H2/t21?,22?,24-/m1/s1
InChIKeyARDZPPAWGXRFDF-UBVWURDFSA-N
XLogP2.25
TPSA72.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[3-fluoro-5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-2-pyridinyl]methyl]imidazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[3-fluoro-5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-2-pyridinyl]methyl]imidazolidin-2-one?
The IUPAC name of 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[3-fluoro-5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-2-pyridinyl]methyl]imidazolidin-2-one (CID 166637170) is 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[3-fluoro-5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-2-pyridinyl]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-5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-2-pyridinyl]methyl]imidazolidin-2-one?
The canonical SMILES for 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[3-fluoro-5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-2-pyridinyl]methyl]imidazolidin-2-one is O=C1N(Cc2ncc(N3C4CCC3COC4)cc2F)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-5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-2-pyridinyl]methyl]imidazolidin-2-one?
The InChIKey is ARDZPPAWGXRFDF-UBVWURDFSA-N. The full InChI is InChI=1S/C27H34FN5O3/c28-25-11-23(33-21-5-6-22(33)18-36-17-21)12-29-26(25)16-32-10-9-31(27(32)35)15-24(34)14-30-8-7-19-3-1-2-4-20(19)13-30/h1-4,11-12,21-22,24,34H,5-10,13-18H2/t21?,22?,24-/m1/s1.
What are the key properties of 1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[3-fluoro-5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-2-pyridinyl]methyl]imidazolidin-2-one?
1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[3-fluoro-5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-2-pyridinyl]methyl]imidazolidin-2-one has a molecular weight of 495.60 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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-5-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-2-pyridinyl]methyl]imidazolidin-2-one is sourced from PubChem (CID 166637170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).