4-(6-fluoro-1,4-diazepan-1-yl)-6-(2-quinolin-2-ylethyl)-7H-pyrrolo[3,4-b]pyridin-5-one;4-(fluoromethoxy)-2-(2-imidazo[1,2-a]pyridin-2-ylethyl)-7-pyrimidin-5-ylisoindole-1,3-dione

C45H40F2N10O4 — CID 158300930

IUPAC4-(6-fluoro-1,4-diazepan-1-yl)-6-(2-quinolin-2-ylethyl)-7H-pyrrolo[3,4-b]pyridin-5-one;4-(fluoromethoxy)-2-(2-imidazo[1,2-a]pyridin-2-ylethyl)-7-pyrimidin-5-ylisoindole-1,3-dione
SMILESO=C1c2c(N3CCNCC(F)C3)ccnc2CN1CCc1ccc2ccccc2n1.O=C1c2c(OCF)ccc(-c3cncnc3)c2C(=O)N1CCc1cn2ccccc2n1
InChIInChI=1S/C23H24FN5O.C22H16FN5O3/c24-17-13-25-10-12-28(14-17)21-7-9-26-20-15-29(23(30)22(20)21)11-8-18-6-5-16-3-1-2-4-19(16)27-18;23-12-31-17-5-4-16(14-9-24-13-25-10-14)19-20(17)22(30)28(21(19)29)8-6-15-11-27-7-2-1-3-18(27)26-15/h1-7,9,17,25H,8,10-15H2;1-5,7,9-11,13H,6,8,12H2
InChIKeyGMMHQTGSJXEQBQ-UHFFFAOYSA-N
MW822.88 g/mol
LogP5.51
Rot. Bonds10

About 4-(6-fluoro-1,4-diazepan-1-yl)-6-(2-quinolin-2-ylethyl)-7H-pyrrolo[3,4-b]pyridin-5-one;4-(fluoromethoxy)-2-(2-imidazo[1,2-a]pyridin-2-ylethyl)-7-pyrimidin-5-ylisoindole-1,3-dione

4-(6-fluoro-1,4-diazepan-1-yl)-6-(2-quinolin-2-ylethyl)-7H-pyrrolo[3,4-b]pyridin-5-one;4-(fluoromethoxy)-2-(2-imidazo[1,2-a]pyridin-2-ylethyl)-7-pyrimidin-5-ylisoindole-1,3-dione (PubChem CID 158300930) has the molecular formula C45H40F2N10O4 and a molecular weight of 822.88 g/mol. Its IUPAC name is 4-(6-fluoro-1,4-diazepan-1-yl)-6-(2-quinolin-2-ylethyl)-7H-pyrrolo[3,4-b]pyridin-5-one;4-(fluoromethoxy)-2-(2-imidazo[1,2-a]pyridin-2-ylethyl)-7-pyrimidin-5-ylisoindole-1,3-dione.

Molecular Properties

Compound Name4-(6-fluoro-1,4-diazepan-1-yl)-6-(2-quinolin-2-ylethyl)-7H-pyrrolo[3,4-b]pyridin-5-one;4-(fluoromethoxy)-2-(2-imidazo[1,2-a]pyridin-2-ylethyl)-7-pyrimidin-5-ylisoindole-1,3-dione
PubChem CID158300930
Molecular FormulaC45H40F2N10O4
Molecular Weight822.88 g/mol
Exact Mass822.32
IUPAC Name4-(6-fluoro-1,4-diazepan-1-yl)-6-(2-quinolin-2-ylethyl)-7H-pyrrolo[3,4-b]pyridin-5-one;4-(fluoromethoxy)-2-(2-imidazo[1,2-a]pyridin-2-ylethyl)-7-pyrimidin-5-ylisoindole-1,3-dione
SMILESO=C1c2c(N3CCNCC(F)C3)ccnc2CN1CCc1ccc2ccccc2n1.O=C1c2c(OCF)ccc(-c3cncnc3)c2C(=O)N1CCc1cn2ccccc2n1
InChIInChI=1S/C23H24FN5O.C22H16FN5O3/c24-17-13-25-10-12-28(14-17)21-7-9-26-20-15-29(23(30)22(20)21)11-8-18-6-5-16-3-1-2-4-19(16)27-18;23-12-31-17-5-4-16(14-9-24-13-25-10-14)19-20(17)22(30)28(21(19)29)8-6-15-11-27-7-2-1-3-18(27)26-15/h1-7,9,17,25H,8,10-15H2;1-5,7,9-11,13H,6,8,12H2
InChIKeyGMMHQTGSJXEQBQ-UHFFFAOYSA-N
XLogP5.51
TPSA151.05 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500822.88
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-(6-fluoro-1,4-diazepan-1-yl)-6-(2-quinolin-2-ylethyl)-7H-pyrrolo[3,4-b]pyridin-5-one;4-(fluoromethoxy)-2-(2-imidazo[1,2-a]pyridin-2-ylethyl)-7-pyrimidin-5-ylisoindole-1,3-dione with MolForge

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Related Compounds

N-(2,6-difluorophenyl)-2-methoxy-5-[3-[2-[2-methyl-3-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
CID 59452739
4-[4-[4-[4-[(6-aminopurin-9-yl)methyl]-5-[(3S)-3-amino-3-pyridin-2-ylpiperidin-1-yl]-2-pyridinyl]-2,6-difluorophenoxy]butylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 176370912
4-[6-[[9-[[5-[(3S)-3-amino-3-pyridin-2-ylpiperidin-1-yl]-2-(3,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 176370913
4-[4-[4-[4-[(6-aminopurin-9-yl)methyl]-5-[(3R)-3-amino-3-pyridin-2-ylpiperidin-1-yl]-2-pyridinyl]-2,6-difluorophenoxy]butylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 176370920
4-[7-[[9-[[5-[(3R)-3-amino-3-pyridin-2-ylpiperidin-1-yl]-2-(3,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]heptylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 176370943
4-[6-[[9-[[5-[(3R)-3-amino-3-pyridin-2-ylpiperidin-1-yl]-2-(3,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 176371072
4-(Fluoromethoxy)-2-(2-imidazo[1,2-a]pyridin-2-ylethyl)-7-pyrimidin-5-ylisoindole-1,3-dione
CID 71149647
N-(2,6-difluorophenyl)-5-[3-[2-[3-[(4-ethylpiperazin-1-yl)methyl]-2-methylanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide
CID 71165217
6-(dimethylamino)-5-[15-fluoro-9-[(3-fluoroazetidin-1-yl)methyl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl]-N-methyl-2-(6-methyl-3-pyridinyl)-1-benzofuran-3-carboxamide
CID 78318399
4-(cyclopropylamino)-N-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-2-fluoropropyl]-6-(1,6-naphthyridin-2-ylamino)pyridine-3-carboxamide
CID 138696361
3-[4-[4-[4-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrazol-1-yl]butoxy]butoxy]-N-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]propanamide
CID 145748072
3-[3-[3-[4-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrazol-1-yl]propoxy]propoxy]-N-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethyl]propanamide
CID 145748103

Frequently Asked Questions

What is the IUPAC name of 4-(6-fluoro-1,4-diazepan-1-yl)-6-(2-quinolin-2-ylethyl)-7H-pyrrolo[3,4-b]pyridin-5-one;4-(fluoromethoxy)-2-(2-imidazo[1,2-a]pyridin-2-ylethyl)-7-pyrimidin-5-ylisoindole-1,3-dione?
The IUPAC name of 4-(6-fluoro-1,4-diazepan-1-yl)-6-(2-quinolin-2-ylethyl)-7H-pyrrolo[3,4-b]pyridin-5-one;4-(fluoromethoxy)-2-(2-imidazo[1,2-a]pyridin-2-ylethyl)-7-pyrimidin-5-ylisoindole-1,3-dione (CID 158300930) is 4-(6-fluoro-1,4-diazepan-1-yl)-6-(2-quinolin-2-ylethyl)-7H-pyrrolo[3,4-b]pyridin-5-one;4-(fluoromethoxy)-2-(2-imidazo[1,2-a]pyridin-2-ylethyl)-7-pyrimidin-5-ylisoindole-1,3-dione.
What is the SMILES notation for 4-(6-fluoro-1,4-diazepan-1-yl)-6-(2-quinolin-2-ylethyl)-7H-pyrrolo[3,4-b]pyridin-5-one;4-(fluoromethoxy)-2-(2-imidazo[1,2-a]pyridin-2-ylethyl)-7-pyrimidin-5-ylisoindole-1,3-dione?
The canonical SMILES for 4-(6-fluoro-1,4-diazepan-1-yl)-6-(2-quinolin-2-ylethyl)-7H-pyrrolo[3,4-b]pyridin-5-one;4-(fluoromethoxy)-2-(2-imidazo[1,2-a]pyridin-2-ylethyl)-7-pyrimidin-5-ylisoindole-1,3-dione is O=C1c2c(N3CCNCC(F)C3)ccnc2CN1CCc1ccc2ccccc2n1.O=C1c2c(OCF)ccc(-c3cncnc3)c2C(=O)N1CCc1cn2ccccc2n1.
What is the InChIKey of 4-(6-fluoro-1,4-diazepan-1-yl)-6-(2-quinolin-2-ylethyl)-7H-pyrrolo[3,4-b]pyridin-5-one;4-(fluoromethoxy)-2-(2-imidazo[1,2-a]pyridin-2-ylethyl)-7-pyrimidin-5-ylisoindole-1,3-dione?
The InChIKey is GMMHQTGSJXEQBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O.C22H16FN5O3/c24-17-13-25-10-12-28(14-17)21-7-9-26-20-15-29(23(30)22(20)21)11-8-18-6-5-16-3-1-2-4-19(16)27-18;23-12-31-17-5-4-16(14-9-24-13-25-10-14)19-20(17)22(30)28(21(19)29)8-6-15-11-27-7-2-1-3-18(27)26-15/h1-7,9,17,25H,8,10-15H2;1-5,7,9-11,13H,6,8,12H2.
What are the key properties of 4-(6-fluoro-1,4-diazepan-1-yl)-6-(2-quinolin-2-ylethyl)-7H-pyrrolo[3,4-b]pyridin-5-one;4-(fluoromethoxy)-2-(2-imidazo[1,2-a]pyridin-2-ylethyl)-7-pyrimidin-5-ylisoindole-1,3-dione?
4-(6-fluoro-1,4-diazepan-1-yl)-6-(2-quinolin-2-ylethyl)-7H-pyrrolo[3,4-b]pyridin-5-one;4-(fluoromethoxy)-2-(2-imidazo[1,2-a]pyridin-2-ylethyl)-7-pyrimidin-5-ylisoindole-1,3-dione has a molecular weight of 822.88 g/mol, XLogP of 5.51, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-fluoro-1,4-diazepan-1-yl)-6-(2-quinolin-2-ylethyl)-7H-pyrrolo[3,4-b]pyridin-5-one;4-(fluoromethoxy)-2-(2-imidazo[1,2-a]pyridin-2-ylethyl)-7-pyrimidin-5-ylisoindole-1,3-dione is sourced from PubChem (CID 158300930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).