2-(2-fluorophenyl)-6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-one

C26H26FN3O3 — CID 71716477

IUPAC2-(2-fluorophenyl)-6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-one
SMILESCOc1cc(N2Cc3ccc(-c4ccccc4F)nc3C2=O)ccc1OCCN1CCCC1
InChIInChI=1S/C26H26FN3O3/c1-32-24-16-19(9-11-23(24)33-15-14-29-12-4-5-13-29)30-17-18-8-10-22(28-25(18)26(30)31)20-6-2-3-7-21(20)27/h2-3,6-11,16H,4-5,12-15,17H2,1H3
InChIKeyXBPMWPFDHYXWCS-UHFFFAOYSA-N
MW447.51 g/mol
LogP4.53
Rot. Bonds7

About 2-(2-fluorophenyl)-6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-one

2-(2-fluorophenyl)-6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-one (PubChem CID 71716477) has the molecular formula C26H26FN3O3 and a molecular weight of 447.51 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-one.

Molecular Properties

Compound Name2-(2-fluorophenyl)-6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-one
PubChem CID71716477
Molecular FormulaC26H26FN3O3
Molecular Weight447.51 g/mol
Exact Mass447.20
IUPAC Name2-(2-fluorophenyl)-6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-one
SMILESCOc1cc(N2Cc3ccc(-c4ccccc4F)nc3C2=O)ccc1OCCN1CCCC1
InChIInChI=1S/C26H26FN3O3/c1-32-24-16-19(9-11-23(24)33-15-14-29-12-4-5-13-29)30-17-18-8-10-22(28-25(18)26(30)31)20-6-2-3-7-21(20)27/h2-3,6-11,16H,4-5,12-15,17H2,1H3
InChIKeyXBPMWPFDHYXWCS-UHFFFAOYSA-N
XLogP4.53
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,3-dichlorophenyl)-6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-one
CID 142712885
6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-naphthalen-2-yl-5H-pyrrolo[3,4-b]pyridin-7-one
CID 142712871
2-(3-chloro-2-fluorophenyl)-6-[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 71529006
3-[2-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-oxo-1H-isoindol-5-yl]benzene-1,2-dicarbonitrile
CID 71528960
1-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-phenylimidazolidine-2,4-dione
CID 71218006
3-(4-benzylphenyl)-1-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]imidazolidine-2,4-dione
CID 71218001
1-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-[(2S)-2-phenylcyclopropyl]imidazolidine-2,4-dione
CID 143398719
6-[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]-2-phenyl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 71529562
6,7-dichloro-2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-4-methyl-3H-pyrrolo[3,4-b]indol-1-one;hydrochloride
CID 10346748
4-(3-fluorophenyl)-1-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-2H-pyrrol-5-one
CID 24887290
1-[2-(2-methoxyphenoxy)ethyl]piperidine
CID 867242
acetylene;methanol;1-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-(4-phenylphenoxy)-2H-pyrrol-5-one
CID 144585868

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)-6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-one?
The IUPAC name of 2-(2-fluorophenyl)-6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-one (CID 71716477) is 2-(2-fluorophenyl)-6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-one.
What is the SMILES notation for 2-(2-fluorophenyl)-6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-one?
The canonical SMILES for 2-(2-fluorophenyl)-6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-one is COc1cc(N2Cc3ccc(-c4ccccc4F)nc3C2=O)ccc1OCCN1CCCC1.
What is the InChIKey of 2-(2-fluorophenyl)-6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-one?
The InChIKey is XBPMWPFDHYXWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O3/c1-32-24-16-19(9-11-23(24)33-15-14-29-12-4-5-13-29)30-17-18-8-10-22(28-25(18)26(30)31)20-6-2-3-7-21(20)27/h2-3,6-11,16H,4-5,12-15,17H2,1H3.
What are the key properties of 2-(2-fluorophenyl)-6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-one?
2-(2-fluorophenyl)-6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-one has a molecular weight of 447.51 g/mol, XLogP of 4.53, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)-6-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,4-b]pyridin-7-one is sourced from PubChem (CID 71716477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).