(1S,9bR)-1-[2-(difluoromethoxy)-5-phenylphenyl]-8-(2-morpholin-4-ylpyrimidin-5-yl)-1,2,3,9b-tetrahydropyrrolo[1,2-b]isoindol-5-one

C32H28F2N4O3 — CID 134214398

IUPAC(1S,9bR)-1-[2-(difluoromethoxy)-5-phenylphenyl]-8-(2-morpholin-4-ylpyrimidin-5-yl)-1,2,3,9b-tetrahydropyrrolo[1,2-b]isoindol-5-one
SMILESO=C1c2ccc(-c3cnc(N4CCOCC4)nc3)cc2[C@H]2[C@H](c3cc(-c4ccccc4)ccc3OC(F)F)CCN12
InChIInChI=1S/C32H28F2N4O3/c33-31(34)41-28-9-7-21(20-4-2-1-3-5-20)16-26(28)24-10-11-38-29(24)27-17-22(6-8-25(27)30(38)39)23-18-35-32(36-19-23)37-12-14-40-15-13-37/h1-9,16-19,24,29,31H,10-15H2/t24-,29+/m0/s1
InChIKeyRRQHHWQFROPKPY-PWUYWRBVSA-N
MW554.60 g/mol
LogP5.93
Rot. Bonds6

About (1S,9bR)-1-[2-(difluoromethoxy)-5-phenylphenyl]-8-(2-morpholin-4-ylpyrimidin-5-yl)-1,2,3,9b-tetrahydropyrrolo[1,2-b]isoindol-5-one

(1S,9bR)-1-[2-(difluoromethoxy)-5-phenylphenyl]-8-(2-morpholin-4-ylpyrimidin-5-yl)-1,2,3,9b-tetrahydropyrrolo[1,2-b]isoindol-5-one (PubChem CID 134214398) has the molecular formula C32H28F2N4O3 and a molecular weight of 554.60 g/mol. Its IUPAC name is (1S,9bR)-1-[2-(difluoromethoxy)-5-phenylphenyl]-8-(2-morpholin-4-ylpyrimidin-5-yl)-1,2,3,9b-tetrahydropyrrolo[1,2-b]isoindol-5-one.

Molecular Properties

Compound Name(1S,9bR)-1-[2-(difluoromethoxy)-5-phenylphenyl]-8-(2-morpholin-4-ylpyrimidin-5-yl)-1,2,3,9b-tetrahydropyrrolo[1,2-b]isoindol-5-one
PubChem CID134214398
Molecular FormulaC32H28F2N4O3
Molecular Weight554.60 g/mol
Exact Mass554.21
IUPAC Name(1S,9bR)-1-[2-(difluoromethoxy)-5-phenylphenyl]-8-(2-morpholin-4-ylpyrimidin-5-yl)-1,2,3,9b-tetrahydropyrrolo[1,2-b]isoindol-5-one
SMILESO=C1c2ccc(-c3cnc(N4CCOCC4)nc3)cc2[C@H]2[C@H](c3cc(-c4ccccc4)ccc3OC(F)F)CCN12
InChIInChI=1S/C32H28F2N4O3/c33-31(34)41-28-9-7-21(20-4-2-1-3-5-20)16-26(28)24-10-11-38-29(24)27-17-22(6-8-25(27)30(38)39)23-18-35-32(36-19-23)37-12-14-40-15-13-37/h1-9,16-19,24,29,31H,10-15H2/t24-,29+/m0/s1
InChIKeyRRQHHWQFROPKPY-PWUYWRBVSA-N
XLogP5.93
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.60
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1S,9bR)-1-[2-(difluoromethoxy)-5-phenylphenyl]-8-(2-morpholin-4-ylpyrimidin-5-yl)-1,2,3,9b-tetrahydropyrrolo[1,2-b]isoindol-5-one with MolForge

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Related Compounds

(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
(1R,9bR)-8-[2-[(8aS)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]pyrimidin-5-yl]-1-[2-(difluoromethoxy)phenyl]-1,2,3,9b-tetrahydropyrrolo[1,2-b]isoindol-5-one
CID 122617164
(1S,9bR)-8-bromo-1-[2-(difluoromethoxy)phenyl]-1,2,3,9b-tetrahydropyrrolo[1,2-b]isoindol-5-one
CID 122627595
1-[1-[2-(difluoromethoxy)phenyl]ethyl]-2-methyl-6-(2-morpholin-4-ylpyrimidin-5-yl)indazol-3-one
CID 122620846
(1S)-9-bromo-1-[2-(difluoromethoxy)phenyl]-1,3,4,10b-tetrahydro-[1,4]oxazino[3,4-a]isoindol-6-one
CID 145171887
8-[2-(4-acetylpiperazin-1-yl)pyrimidin-5-yl]-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one
CID 122617233
4-[5-[(1R)-1-[2-(difluoromethoxy)phenyl]-3,6-difluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]pyrimidin-2-yl]morpholine
CID 139450340
(1R)-8-[2-(4-acetylpiperazin-1-yl)pyrimidin-5-yl]-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one
CID 122617248
ethane;2-hydroxy-6-(2-morpholin-4-ylpyrimidin-5-yl)cyclohepta-2,4,6-trien-1-one
CID 156729078
[3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-6-(2-morpholin-4-ylpyrimidin-5-yl)imidazo[1,2-a]pyridin-2-yl]methanol
CID 118235493
methyl 4-(difluoromethoxy)-3-[2-methyl-6-(2-morpholin-4-ylpyrimidin-5-yl)-3-oxoindazol-1-yl]benzoate
CID 122634380
(1R)-8-[2-[(8aR)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]pyrimidin-5-yl]-1-[2-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one
CID 122617121

Frequently Asked Questions

What is the IUPAC name of (1S,9bR)-1-[2-(difluoromethoxy)-5-phenylphenyl]-8-(2-morpholin-4-ylpyrimidin-5-yl)-1,2,3,9b-tetrahydropyrrolo[1,2-b]isoindol-5-one?
The IUPAC name of (1S,9bR)-1-[2-(difluoromethoxy)-5-phenylphenyl]-8-(2-morpholin-4-ylpyrimidin-5-yl)-1,2,3,9b-tetrahydropyrrolo[1,2-b]isoindol-5-one (CID 134214398) is (1S,9bR)-1-[2-(difluoromethoxy)-5-phenylphenyl]-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,9bR)-1-[2-(difluoromethoxy)-5-phenylphenyl]-8-(2-morpholin-4-ylpyrimidin-5-yl)-1,2,3,9b-tetrahydropyrrolo[1,2-b]isoindol-5-one?
The canonical SMILES for (1S,9bR)-1-[2-(difluoromethoxy)-5-phenylphenyl]-8-(2-morpholin-4-ylpyrimidin-5-yl)-1,2,3,9b-tetrahydropyrrolo[1,2-b]isoindol-5-one is O=C1c2ccc(-c3cnc(N4CCOCC4)nc3)cc2[C@H]2[C@H](c3cc(-c4ccccc4)ccc3OC(F)F)CCN12.
What is the InChIKey of (1S,9bR)-1-[2-(difluoromethoxy)-5-phenylphenyl]-8-(2-morpholin-4-ylpyrimidin-5-yl)-1,2,3,9b-tetrahydropyrrolo[1,2-b]isoindol-5-one?
The InChIKey is RRQHHWQFROPKPY-PWUYWRBVSA-N. The full InChI is InChI=1S/C32H28F2N4O3/c33-31(34)41-28-9-7-21(20-4-2-1-3-5-20)16-26(28)24-10-11-38-29(24)27-17-22(6-8-25(27)30(38)39)23-18-35-32(36-19-23)37-12-14-40-15-13-37/h1-9,16-19,24,29,31H,10-15H2/t24-,29+/m0/s1.
What are the key properties of (1S,9bR)-1-[2-(difluoromethoxy)-5-phenylphenyl]-8-(2-morpholin-4-ylpyrimidin-5-yl)-1,2,3,9b-tetrahydropyrrolo[1,2-b]isoindol-5-one?
(1S,9bR)-1-[2-(difluoromethoxy)-5-phenylphenyl]-8-(2-morpholin-4-ylpyrimidin-5-yl)-1,2,3,9b-tetrahydropyrrolo[1,2-b]isoindol-5-one has a molecular weight of 554.60 g/mol, XLogP of 5.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9bR)-1-[2-(difluoromethoxy)-5-phenylphenyl]-8-(2-morpholin-4-ylpyrimidin-5-yl)-1,2,3,9b-tetrahydropyrrolo[1,2-b]isoindol-5-one is sourced from PubChem (CID 134214398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).