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

C20H28FN5O2 — CID 177203358

IUPAC4-(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
SMILESO=C1NCc2nc(OCC34CCCN3C[C@H](F)C4)nc(N3CCCCCC3)c21
InChIInChI=1S/C20H28FN5O2/c21-14-10-20(6-5-9-26(20)12-14)13-28-19-23-15-11-22-18(27)16(15)17(24-19)25-7-3-1-2-4-8-25/h14H,1-13H2,(H,22,27)/t14-,20?/m1/s1
InChIKeyKMELCWLWFQISBP-QMRFKDRMSA-N
MW389.48 g/mol
LogP2.06
Rot. Bonds4

About 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

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 (PubChem CID 177203358) has the molecular formula C20H28FN5O2 and a molecular weight of 389.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID177203358
Molecular FormulaC20H28FN5O2
Molecular Weight389.48 g/mol
Exact Mass389.22
IUPAC Name4-(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
SMILESO=C1NCc2nc(OCC34CCCN3C[C@H](F)C4)nc(N3CCCCCC3)c21
InChIInChI=1S/C20H28FN5O2/c21-14-10-20(6-5-9-26(20)12-14)13-28-19-23-15-11-22-18(27)16(15)17(24-19)25-7-3-1-2-4-8-25/h14H,1-13H2,(H,22,27)/t14-,20?/m1/s1
InChIKeyKMELCWLWFQISBP-QMRFKDRMSA-N
XLogP2.06
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 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]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
CID 171650640
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-[[(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
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
tert-butyl 2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 171650561
Tert-butyl 3-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 171650634
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
4-(azepan-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
CID 177203300

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1NCc2nc(OCC34CCCN3C[C@H](F)C4)nc(N3CCCCCC3)c21.
What is the InChIKey of 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?
The InChIKey is KMELCWLWFQISBP-QMRFKDRMSA-N. The full InChI is InChI=1S/C20H28FN5O2/c21-14-10-20(6-5-9-26(20)12-14)13-28-19-23-15-11-22-18(27)16(15)17(24-19)25-7-3-1-2-4-8-25/h14H,1-13H2,(H,22,27)/t14-,20?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 389.48 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177203358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).