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

C27H31F4N5O5 — CID 171650690

IUPAC2-[[(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
SMILESO=C1c2c(nc(OC[C@@]34CCCN3C[C@H](F)C4)nc2N2CCCOCC2)CN1c1cc(CO)ccc1OC(F)(F)F
InChIInChI=1S/C27H31F4N5O5/c28-18-12-26(5-1-7-35(26)13-18)16-40-25-32-19-14-36(20-11-17(15-37)3-4-21(20)41-27(29,30)31)24(38)22(19)23(33-25)34-6-2-9-39-10-8-34/h3-4,11,18,37H,1-2,5-10,12-16H2/t18-,26+/m1/s1
InChIKeyLGCHNVNYHAUFDG-DWXRJYCRSA-N
MW581.57 g/mol
LogP3.21
Rot. Bonds7

About 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

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 (PubChem CID 171650690) has the molecular formula C27H31F4N5O5 and a molecular weight of 581.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(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
PubChem CID171650690
Molecular FormulaC27H31F4N5O5
Molecular Weight581.57 g/mol
Exact Mass581.23
IUPAC Name2-[[(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
SMILESO=C1c2c(nc(OC[C@@]34CCCN3C[C@H](F)C4)nc2N2CCCOCC2)CN1c1cc(CO)ccc1OC(F)(F)F
InChIInChI=1S/C27H31F4N5O5/c28-18-12-26(5-1-7-35(26)13-18)16-40-25-32-19-14-36(20-11-17(15-37)3-4-21(20)41-27(29,30)31)24(38)22(19)23(33-25)34-6-2-9-39-10-8-34/h3-4,11,18,37H,1-2,5-10,12-16H2/t18-,26+/m1/s1
InChIKeyLGCHNVNYHAUFDG-DWXRJYCRSA-N
XLogP3.21
TPSA100.49 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.57
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 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-hydroxy-2-(trifluoromethyl)phenyl]-4-(1,4-oxazepan-4-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 171650881
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
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
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-[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
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
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-(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-(1,4-thiazepan-4-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one
CID 171650572
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-(hydroxymethyl)-2-(trifluoromethoxy)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-(hydroxymethyl)-2-(trifluoromethoxy)phenyl]-4-(1,4-oxazepan-4-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one (CID 171650690) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1c2c(nc(OC[C@@]34CCCN3C[C@H](F)C4)nc2N2CCCOCC2)CN1c1cc(CO)ccc1OC(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-(hydroxymethyl)-2-(trifluoromethoxy)phenyl]-4-(1,4-oxazepan-4-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The InChIKey is LGCHNVNYHAUFDG-DWXRJYCRSA-N. The full InChI is InChI=1S/C27H31F4N5O5/c28-18-12-26(5-1-7-35(26)13-18)16-40-25-32-19-14-36(20-11-17(15-37)3-4-21(20)41-27(29,30)31)24(38)22(19)23(33-25)34-6-2-9-39-10-8-34/h3-4,11,18,37H,1-2,5-10,12-16H2/t18-,26+/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-(hydroxymethyl)-2-(trifluoromethoxy)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-(hydroxymethyl)-2-(trifluoromethoxy)phenyl]-4-(1,4-oxazepan-4-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 581.57 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 9 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-(hydroxymethyl)-2-(trifluoromethoxy)phenyl]-4-(1,4-oxazepan-4-yl)-7H-pyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 171650690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).