1-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2H-isoquinolin-3-one

C28H31FN6O4 — CID 171650743

IUPAC1-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2H-isoquinolin-3-one
SMILESO=C1c2c(nc(OC[C@@]34CCCN3C[C@H](F)C4)nc2N2CCCOCC2)CN1c1[nH]c(=O)cc2ccccc12
InChIInChI=1S/C28H31FN6O4/c29-19-14-28(7-3-9-34(28)15-19)17-39-27-30-21-16-35(24-20-6-2-1-5-18(20)13-22(36)31-24)26(37)23(21)25(32-27)33-8-4-11-38-12-10-33/h1-2,5-6,13,19H,3-4,7-12,14-17H2,(H,31,36)/t19-,28+/m1/s1
InChIKeyQXZAGRUASYGJSK-GDJIYFAZSA-N
MW534.59 g/mol
LogP2.66
Rot. Bonds5

About 1-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2H-isoquinolin-3-one

1-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2H-isoquinolin-3-one (PubChem CID 171650743) has the molecular formula C28H31FN6O4 and a molecular weight of 534.59 g/mol. Its IUPAC name is 1-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2H-isoquinolin-3-one.

Molecular Properties

Compound Name1-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2H-isoquinolin-3-one
PubChem CID171650743
Molecular FormulaC28H31FN6O4
Molecular Weight534.59 g/mol
Exact Mass534.24
IUPAC Name1-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2H-isoquinolin-3-one
SMILESO=C1c2c(nc(OC[C@@]34CCCN3C[C@H](F)C4)nc2N2CCCOCC2)CN1c1[nH]c(=O)cc2ccccc12
InChIInChI=1S/C28H31FN6O4/c29-19-14-28(7-3-9-34(28)15-19)17-39-27-30-21-16-35(24-20-6-2-1-5-18(20)13-22(36)31-24)26(37)23(21)25(32-27)33-8-4-11-38-12-10-33/h1-2,5-6,13,19H,3-4,7-12,14-17H2,(H,31,36)/t19-,28+/m1/s1
InChIKeyQXZAGRUASYGJSK-GDJIYFAZSA-N
XLogP2.66
TPSA103.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.59
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2H-isoquinolin-3-one with MolForge

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Related Compounds

4-[2,4-Dimethyl-4-(methylamino)pyrrolidin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,7-dimethylpyrido[4,3-d]pyrimidin-5-one
CID 170572090
2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
CID 171650738
1-[2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-(1,4-oxazepan-4-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2H-isoquinolin-3-one
CID 171650837
tert-butyl 2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 171650843
2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-piperidin-1-yl-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
CID 177203260
4-(azepan-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
CID 177203333
4-(azepan-1-yl)-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
CID 177203358
1-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(1,4-oxazepan-4-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2H-isoquinolin-3-one
CID 171650741

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2H-isoquinolin-3-one?
The IUPAC name of 1-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2H-isoquinolin-3-one (CID 171650743) is 1-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2H-isoquinolin-3-one.
What is the SMILES notation for 1-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2H-isoquinolin-3-one?
The canonical SMILES for 1-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2H-isoquinolin-3-one is O=C1c2c(nc(OC[C@@]34CCCN3C[C@H](F)C4)nc2N2CCCOCC2)CN1c1[nH]c(=O)cc2ccccc12.
What is the InChIKey of 1-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2H-isoquinolin-3-one?
The InChIKey is QXZAGRUASYGJSK-GDJIYFAZSA-N. The full InChI is InChI=1S/C28H31FN6O4/c29-19-14-28(7-3-9-34(28)15-19)17-39-27-30-21-16-35(24-20-6-2-1-5-18(20)13-22(36)31-24)26(37)23(21)25(32-27)33-8-4-11-38-12-10-33/h1-2,5-6,13,19H,3-4,7-12,14-17H2,(H,31,36)/t19-,28+/m1/s1.
What are the key properties of 1-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2H-isoquinolin-3-one?
1-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2H-isoquinolin-3-one has a molecular weight of 534.59 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2H-isoquinolin-3-one is sourced from PubChem (CID 171650743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).