7-[2-(azepan-1-yl)-2-oxoethyl]-6-phenyl-7H-pyrrolo[3,4-b]pyridin-5-one

C21H23N3O2 — CID 71839582

IUPAC7-[2-(azepan-1-yl)-2-oxoethyl]-6-phenyl-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESO=C(CC1c2ncccc2C(=O)N1c1ccccc1)N1CCCCCC1
InChIInChI=1S/C21H23N3O2/c25-19(23-13-6-1-2-7-14-23)15-18-20-17(11-8-12-22-20)21(26)24(18)16-9-4-3-5-10-16/h3-5,8-12,18H,1-2,6-7,13-15H2
InChIKeyXHSAOMRVAVTKOE-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.58
Rot. Bonds3

About 7-[2-(azepan-1-yl)-2-oxoethyl]-6-phenyl-7H-pyrrolo[3,4-b]pyridin-5-one

7-[2-(azepan-1-yl)-2-oxoethyl]-6-phenyl-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 71839582) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 7-[2-(azepan-1-yl)-2-oxoethyl]-6-phenyl-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name7-[2-(azepan-1-yl)-2-oxoethyl]-6-phenyl-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID71839582
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name7-[2-(azepan-1-yl)-2-oxoethyl]-6-phenyl-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESO=C(CC1c2ncccc2C(=O)N1c1ccccc1)N1CCCCCC1
InChIInChI=1S/C21H23N3O2/c25-19(23-13-6-1-2-7-14-23)15-18-20-17(11-8-12-22-20)21(26)24(18)16-9-4-3-5-10-16/h3-5,8-12,18H,1-2,6-7,13-15H2
InChIKeyXHSAOMRVAVTKOE-UHFFFAOYSA-N
XLogP3.58
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(7S)-7-(2-morpholin-4-yl-2-oxoethyl)-6-phenyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 95114134
7-[2-(azepan-1-yl)-2-oxoethyl]-6-(3-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 71839473
2-(5-oxo-6-phenyl-7H-pyrrolo[3,4-b]pyridin-7-yl)acetic acid
CID 53213909
(7R)-7-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-6-phenyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 95114121
(7R)-6-(4-methylphenyl)-7-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 95114135
6-(4-methylphenyl)-7-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 71839530
2-[6-(4-chlorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]-N-cyclohexylacetamide
CID 53201076
N-cyclohexyl-2-[6-(4-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]acetamide
CID 53201079
N-[(4-methylphenyl)methyl]-2-(5-oxo-6-phenyl-7H-pyrrolo[3,4-b]pyridin-7-yl)acetamide
CID 71839590
N-butan-2-yl-2-[6-(4-methylphenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]acetamide
CID 71839557
N-[(4-methylphenyl)methyl]-2-[6-(4-methylphenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]acetamide
CID 71839544
2-(7-oxo-6-phenyl-5H-pyrrolo[3,4-b]pyridin-5-yl)acetic acid
CID 14815129

Frequently Asked Questions

What is the IUPAC name of 7-[2-(azepan-1-yl)-2-oxoethyl]-6-phenyl-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 7-[2-(azepan-1-yl)-2-oxoethyl]-6-phenyl-7H-pyrrolo[3,4-b]pyridin-5-one (CID 71839582) is 7-[2-(azepan-1-yl)-2-oxoethyl]-6-phenyl-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 7-[2-(azepan-1-yl)-2-oxoethyl]-6-phenyl-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 7-[2-(azepan-1-yl)-2-oxoethyl]-6-phenyl-7H-pyrrolo[3,4-b]pyridin-5-one is O=C(CC1c2ncccc2C(=O)N1c1ccccc1)N1CCCCCC1.
What is the InChIKey of 7-[2-(azepan-1-yl)-2-oxoethyl]-6-phenyl-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is XHSAOMRVAVTKOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c25-19(23-13-6-1-2-7-14-23)15-18-20-17(11-8-12-22-20)21(26)24(18)16-9-4-3-5-10-16/h3-5,8-12,18H,1-2,6-7,13-15H2.
What are the key properties of 7-[2-(azepan-1-yl)-2-oxoethyl]-6-phenyl-7H-pyrrolo[3,4-b]pyridin-5-one?
7-[2-(azepan-1-yl)-2-oxoethyl]-6-phenyl-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 349.43 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(azepan-1-yl)-2-oxoethyl]-6-phenyl-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 71839582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).