(1S,9bS)-1-[2-(1-fluoroethoxy)phenyl]-8-(2-morpholin-4-ylpyrimidin-5-yl)-1,2,3,9b-tetrahydropyrrolo[1,2-b]isoindol-5-one

C27H27FN4O3 — CID 134212644

IUPAC(1S,9bS)-1-[2-(1-fluoroethoxy)phenyl]-8-(2-morpholin-4-ylpyrimidin-5-yl)-1,2,3,9b-tetrahydropyrrolo[1,2-b]isoindol-5-one
SMILESCC(F)Oc1ccccc1[C@@H]1CCN2C(=O)c3ccc(-c4cnc(N5CCOCC5)nc4)cc3[C@H]12
InChIInChI=1S/C27H27FN4O3/c1-17(28)35-24-5-3-2-4-20(24)21-8-9-32-25(21)23-14-18(6-7-22(23)26(32)33)19-15-29-27(30-16-19)31-10-12-34-13-11-31/h2-7,14-17,21,25H,8-13H2,1H3/t17?,21-,25-/m0/s1
InChIKeyXMRMRYVYAUTHLQ-VRMWQYOTSA-N
MW474.54 g/mol
LogP4.36
Rot. Bonds5

About (1S,9bS)-1-[2-(1-fluoroethoxy)phenyl]-8-(2-morpholin-4-ylpyrimidin-5-yl)-1,2,3,9b-tetrahydropyrrolo[1,2-b]isoindol-5-one

(1S,9bS)-1-[2-(1-fluoroethoxy)phenyl]-8-(2-morpholin-4-ylpyrimidin-5-yl)-1,2,3,9b-tetrahydropyrrolo[1,2-b]isoindol-5-one (PubChem CID 134212644) has the molecular formula C27H27FN4O3 and a molecular weight of 474.54 g/mol. Its IUPAC name is (1S,9bS)-1-[2-(1-fluoroethoxy)phenyl]-8-(2-morpholin-4-ylpyrimidin-5-yl)-1,2,3,9b-tetrahydropyrrolo[1,2-b]isoindol-5-one.

Molecular Properties

Compound Name(1S,9bS)-1-[2-(1-fluoroethoxy)phenyl]-8-(2-morpholin-4-ylpyrimidin-5-yl)-1,2,3,9b-tetrahydropyrrolo[1,2-b]isoindol-5-one
PubChem CID134212644
Molecular FormulaC27H27FN4O3
Molecular Weight474.54 g/mol
Exact Mass474.21
IUPAC Name(1S,9bS)-1-[2-(1-fluoroethoxy)phenyl]-8-(2-morpholin-4-ylpyrimidin-5-yl)-1,2,3,9b-tetrahydropyrrolo[1,2-b]isoindol-5-one
SMILESCC(F)Oc1ccccc1[C@@H]1CCN2C(=O)c3ccc(-c4cnc(N5CCOCC5)nc4)cc3[C@H]12
InChIInChI=1S/C27H27FN4O3/c1-17(28)35-24-5-3-2-4-20(24)21-8-9-32-25(21)23-14-18(6-7-22(23)26(32)33)19-15-29-27(30-16-19)31-10-12-34-13-11-31/h2-7,14-17,21,25H,8-13H2,1H3/t17?,21-,25-/m0/s1
InChIKeyXMRMRYVYAUTHLQ-VRMWQYOTSA-N
XLogP4.36
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S,9bS)-1-[2-(1-fluoroethoxy)phenyl]-8-(2-morpholin-4-ylpyrimidin-5-yl)-1,2,3,9b-tetrahydropyrrolo[1,2-b]isoindol-5-one?
The IUPAC name of (1S,9bS)-1-[2-(1-fluoroethoxy)phenyl]-8-(2-morpholin-4-ylpyrimidin-5-yl)-1,2,3,9b-tetrahydropyrrolo[1,2-b]isoindol-5-one (CID 134212644) is (1S,9bS)-1-[2-(1-fluoroethoxy)phenyl]-8-(2-morpholin-4-ylpyrimidin-5-yl)-1,2,3,9b-tetrahydropyrrolo[1,2-b]isoindol-5-one.
What is the SMILES notation for (1S,9bS)-1-[2-(1-fluoroethoxy)phenyl]-8-(2-morpholin-4-ylpyrimidin-5-yl)-1,2,3,9b-tetrahydropyrrolo[1,2-b]isoindol-5-one?
The canonical SMILES for (1S,9bS)-1-[2-(1-fluoroethoxy)phenyl]-8-(2-morpholin-4-ylpyrimidin-5-yl)-1,2,3,9b-tetrahydropyrrolo[1,2-b]isoindol-5-one is CC(F)Oc1ccccc1[C@@H]1CCN2C(=O)c3ccc(-c4cnc(N5CCOCC5)nc4)cc3[C@H]12.
What is the InChIKey of (1S,9bS)-1-[2-(1-fluoroethoxy)phenyl]-8-(2-morpholin-4-ylpyrimidin-5-yl)-1,2,3,9b-tetrahydropyrrolo[1,2-b]isoindol-5-one?
The InChIKey is XMRMRYVYAUTHLQ-VRMWQYOTSA-N. The full InChI is InChI=1S/C27H27FN4O3/c1-17(28)35-24-5-3-2-4-20(24)21-8-9-32-25(21)23-14-18(6-7-22(23)26(32)33)19-15-29-27(30-16-19)31-10-12-34-13-11-31/h2-7,14-17,21,25H,8-13H2,1H3/t17?,21-,25-/m0/s1.
What are the key properties of (1S,9bS)-1-[2-(1-fluoroethoxy)phenyl]-8-(2-morpholin-4-ylpyrimidin-5-yl)-1,2,3,9b-tetrahydropyrrolo[1,2-b]isoindol-5-one?
(1S,9bS)-1-[2-(1-fluoroethoxy)phenyl]-8-(2-morpholin-4-ylpyrimidin-5-yl)-1,2,3,9b-tetrahydropyrrolo[1,2-b]isoindol-5-one has a molecular weight of 474.54 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9bS)-1-[2-(1-fluoroethoxy)phenyl]-8-(2-morpholin-4-ylpyrimidin-5-yl)-1,2,3,9b-tetrahydropyrrolo[1,2-b]isoindol-5-one is sourced from PubChem (CID 134212644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).