3-[5-[3-[[1-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)phenyl]piperidin-4-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-6-fluoroisoindol-2-yl]piperidine-2,6-dione

C40H42FN7O5 — CID 175880209

IUPAC3-[5-[3-[[1-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)phenyl]piperidin-4-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-6-fluoroisoindol-2-yl]piperidine-2,6-dione
SMILESCOc1cc(OC)c2c(=O)[nH]c(-c3ccc(N4CCC(CN5CC6CC(C5)N6c5cc6cn(C7CCC(=O)NC7=O)cc6cc5F)CC4)cc3)nc2c1
InChIInChI=1S/C40H42FN7O5/c1-52-30-16-32-37(35(17-30)53-2)40(51)44-38(42-32)24-3-5-27(6-4-24)46-11-9-23(10-12-46)18-45-21-28-15-29(22-45)48(28)34-14-26-20-47(19-25(26)13-31(34)41)33-7-8-36(49)43-39(33)50/h3-6,13-14,16-17,19-20,23,28-29,33H,7-12,15,18,21-22H2,1-2H3,(H,42,44,51)(H,43,49,50)
InChIKeyLDVADPPTPYBHPO-UHFFFAOYSA-N
MW719.82 g/mol
LogP4.86
Rot. Bonds8

About 3-[5-[3-[[1-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)phenyl]piperidin-4-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-6-fluoroisoindol-2-yl]piperidine-2,6-dione

3-[5-[3-[[1-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)phenyl]piperidin-4-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-6-fluoroisoindol-2-yl]piperidine-2,6-dione (PubChem CID 175880209) has the molecular formula C40H42FN7O5 and a molecular weight of 719.82 g/mol. Its IUPAC name is 3-[5-[3-[[1-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)phenyl]piperidin-4-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-6-fluoroisoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-[3-[[1-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)phenyl]piperidin-4-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-6-fluoroisoindol-2-yl]piperidine-2,6-dione
PubChem CID175880209
Molecular FormulaC40H42FN7O5
Molecular Weight719.82 g/mol
Exact Mass719.32
IUPAC Name3-[5-[3-[[1-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)phenyl]piperidin-4-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-6-fluoroisoindol-2-yl]piperidine-2,6-dione
SMILESCOc1cc(OC)c2c(=O)[nH]c(-c3ccc(N4CCC(CN5CC6CC(C5)N6c5cc6cn(C7CCC(=O)NC7=O)cc6cc5F)CC4)cc3)nc2c1
InChIInChI=1S/C40H42FN7O5/c1-52-30-16-32-37(35(17-30)53-2)40(51)44-38(42-32)24-3-5-27(6-4-24)46-11-9-23(10-12-46)18-45-21-28-15-29(22-45)48(28)34-14-26-20-47(19-25(26)13-31(34)41)33-7-8-36(49)43-39(33)50/h3-6,13-14,16-17,19-20,23,28-29,33H,7-12,15,18,21-22H2,1-2H3,(H,42,44,51)(H,43,49,50)
InChIKeyLDVADPPTPYBHPO-UHFFFAOYSA-N
XLogP4.86
TPSA125.03 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500719.82
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[5-[3-[[1-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)phenyl]piperidin-4-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-6-fluoroisoindol-2-yl]piperidine-2,6-dione with MolForge

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Related Compounds

3-[5-[8-[[1-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)phenyl]piperidin-4-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 175880275
5-[[[1-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)phenyl]piperidin-4-yl]-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 168872212
2-[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]phenyl]-5,7-dimethoxy-3H-quinazolin-4-one
CID 135939108
N-[1-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)phenyl]piperidin-4-yl]benzamide
CID 135939097
5-[3-[(1-deuteriopiperidin-4-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
CID 175880460
tert-butyl 4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-hydroxy-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzoate
CID 134414323
3-[5-[4-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]methyl]-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]-6-fluoroisoindol-2-yl]piperidine-2,6-dione
CID 175880270
4-[4-[[4-[[7-(cyclopropylmethoxy)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde
CID 174313673
5-[4-[[4-(4-amino-5-methoxy-2-methylphenyl)piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 164853469
2-cyclopropyl-4-[4-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-2-fluorophenyl]piperidin-1-yl]benzonitrile
CID 168992572
2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[1-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]piperidin-4-yl]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione
CID 166095609
3-[5-[3-[[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-6-fluoro-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 175880169

Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-[[1-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)phenyl]piperidin-4-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-6-fluoroisoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-[3-[[1-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)phenyl]piperidin-4-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-6-fluoroisoindol-2-yl]piperidine-2,6-dione (CID 175880209) is 3-[5-[3-[[1-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)phenyl]piperidin-4-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-6-fluoroisoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-[3-[[1-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)phenyl]piperidin-4-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-6-fluoroisoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-[3-[[1-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)phenyl]piperidin-4-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-6-fluoroisoindol-2-yl]piperidine-2,6-dione is COc1cc(OC)c2c(=O)[nH]c(-c3ccc(N4CCC(CN5CC6CC(C5)N6c5cc6cn(C7CCC(=O)NC7=O)cc6cc5F)CC4)cc3)nc2c1.
What is the InChIKey of 3-[5-[3-[[1-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)phenyl]piperidin-4-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-6-fluoroisoindol-2-yl]piperidine-2,6-dione?
The InChIKey is LDVADPPTPYBHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42FN7O5/c1-52-30-16-32-37(35(17-30)53-2)40(51)44-38(42-32)24-3-5-27(6-4-24)46-11-9-23(10-12-46)18-45-21-28-15-29(22-45)48(28)34-14-26-20-47(19-25(26)13-31(34)41)33-7-8-36(49)43-39(33)50/h3-6,13-14,16-17,19-20,23,28-29,33H,7-12,15,18,21-22H2,1-2H3,(H,42,44,51)(H,43,49,50).
What are the key properties of 3-[5-[3-[[1-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)phenyl]piperidin-4-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-6-fluoroisoindol-2-yl]piperidine-2,6-dione?
3-[5-[3-[[1-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)phenyl]piperidin-4-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-6-fluoroisoindol-2-yl]piperidine-2,6-dione has a molecular weight of 719.82 g/mol, XLogP of 4.86, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[3-[[1-[4-(5,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)phenyl]piperidin-4-yl]methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-6-fluoroisoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 175880209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).