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

C26H29F4N5O4 — CID 171650881

IUPAC2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-[5-hydroxy-2-(trifluoromethyl)phenyl]-4-(1,4-oxazepan-4-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one
SMILESO=C1c2c(nc(OC[C@@]34CCCN3C[C@H](F)C4)nc2N2CCCOCC2)CN1c1cc(O)ccc1C(F)(F)F
InChIInChI=1S/C26H29F4N5O4/c27-16-12-25(5-1-7-34(25)13-16)15-39-24-31-19-14-35(20-11-17(36)3-4-18(20)26(28,29)30)23(37)21(19)22(32-24)33-6-2-9-38-10-8-33/h3-4,11,16,36H,1-2,5-10,12-15H2/t16-,25+/m1/s1
InChIKeyAFIRYFJFQCMLOL-CPJLOUKISA-N
MW551.54 g/mol
LogP3.54
Rot. Bonds5

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

2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-[5-hydroxy-2-(trifluoromethyl)phenyl]-4-(1,4-oxazepan-4-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 171650881) has the molecular formula C26H29F4N5O4 and a molecular weight of 551.54 g/mol. Its IUPAC name is 2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-[5-hydroxy-2-(trifluoromethyl)phenyl]-4-(1,4-oxazepan-4-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

Compound Name2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-[5-hydroxy-2-(trifluoromethyl)phenyl]-4-(1,4-oxazepan-4-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one
PubChem CID171650881
Molecular FormulaC26H29F4N5O4
Molecular Weight551.54 g/mol
Exact Mass551.22
IUPAC Name2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-[5-hydroxy-2-(trifluoromethyl)phenyl]-4-(1,4-oxazepan-4-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one
SMILESO=C1c2c(nc(OC[C@@]34CCCN3C[C@H](F)C4)nc2N2CCCOCC2)CN1c1cc(O)ccc1C(F)(F)F
InChIInChI=1S/C26H29F4N5O4/c27-16-12-25(5-1-7-34(25)13-16)15-39-24-31-19-14-35(20-11-17(36)3-4-18(20)26(28,29)30)23(37)21(19)22(32-24)33-6-2-9-38-10-8-33/h3-4,11,16,36H,1-2,5-10,12-15H2/t16-,25+/m1/s1
InChIKeyAFIRYFJFQCMLOL-CPJLOUKISA-N
XLogP3.54
TPSA91.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.54
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-[5-(hydroxymethyl)-2-(trifluoromethoxy)phenyl]-4-(1,4-oxazepan-4-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 171650690
4-(azepan-1-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(3-hydroxynaphthalen-1-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 171650890
tert-butyl N-[4-[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]-1,3-benzothiazol-2-yl]carbamate
CID 171650785
6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 171650453
6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 171650755
6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(4-hydroxy-4-methylazepan-1-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 171650563
2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(6-methyl-5-propan-2-yl-1H-indazol-4-yl)-4-(1,4-oxazepan-4-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 171650773
6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-thiazepan-4-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 171650572
6-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(4S)-4-hydroxyazepan-1-yl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 177203156
6-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-hydroxyazepan-1-yl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 177203178
5-ethyl-6-fluoro-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(1,4-oxazepan-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-ol
CID 176889989
6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R)-3-(hydroxymethyl)azepan-1-yl]-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 177203216

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-[5-hydroxy-2-(trifluoromethyl)phenyl]-4-(1,4-oxazepan-4-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The IUPAC name of 2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-[5-hydroxy-2-(trifluoromethyl)phenyl]-4-(1,4-oxazepan-4-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one (CID 171650881) is 2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-[5-hydroxy-2-(trifluoromethyl)phenyl]-4-(1,4-oxazepan-4-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one.
What is the SMILES notation for 2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-[5-hydroxy-2-(trifluoromethyl)phenyl]-4-(1,4-oxazepan-4-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The canonical SMILES for 2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-[5-hydroxy-2-(trifluoromethyl)phenyl]-4-(1,4-oxazepan-4-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one is O=C1c2c(nc(OC[C@@]34CCCN3C[C@H](F)C4)nc2N2CCCOCC2)CN1c1cc(O)ccc1C(F)(F)F.
What is the InChIKey of 2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-[5-hydroxy-2-(trifluoromethyl)phenyl]-4-(1,4-oxazepan-4-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The InChIKey is AFIRYFJFQCMLOL-CPJLOUKISA-N. The full InChI is InChI=1S/C26H29F4N5O4/c27-16-12-25(5-1-7-34(25)13-16)15-39-24-31-19-14-35(20-11-17(36)3-4-18(20)26(28,29)30)23(37)21(19)22(32-24)33-6-2-9-38-10-8-33/h3-4,11,16,36H,1-2,5-10,12-15H2/t16-,25+/m1/s1.
What are the key properties of 2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-[5-hydroxy-2-(trifluoromethyl)phenyl]-4-(1,4-oxazepan-4-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one?
2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-[5-hydroxy-2-(trifluoromethyl)phenyl]-4-(1,4-oxazepan-4-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 551.54 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-[5-hydroxy-2-(trifluoromethyl)phenyl]-4-(1,4-oxazepan-4-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 171650881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).