3-[4-[4-[1-[[2-chloro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione

C39H43ClFN5O4 — CID 163862028

IUPAC3-[4-[4-[1-[[2-chloro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione
SMILESCOc1cc(-c2cn(C)c(=O)c3ccccc23)cc(Cl)c1CN1CCC(C2CCN(c3ccc(NC4CCC(=O)NC4=O)cc3F)CC2)CC1
InChIInChI=1S/C39H43ClFN5O4/c1-44-22-30(28-5-3-4-6-29(28)39(44)49)26-19-32(40)31(36(20-26)50-2)23-45-15-11-24(12-16-45)25-13-17-46(18-14-25)35-9-7-27(21-33(35)41)42-34-8-10-37(47)43-38(34)48/h3-7,9,19-22,24-25,34,42H,8,10-18,23H2,1-2H3,(H,43,47,48)
InChIKeyPDJQBAHXAOJHMK-UHFFFAOYSA-N
MW700.26 g/mol
LogP6.35
Rot. Bonds8

About 3-[4-[4-[1-[[2-chloro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione

3-[4-[4-[1-[[2-chloro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione (PubChem CID 163862028) has the molecular formula C39H43ClFN5O4 and a molecular weight of 700.26 g/mol. Its IUPAC name is 3-[4-[4-[1-[[2-chloro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[4-[1-[[2-chloro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione
PubChem CID163862028
Molecular FormulaC39H43ClFN5O4
Molecular Weight700.26 g/mol
Exact Mass699.30
IUPAC Name3-[4-[4-[1-[[2-chloro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione
SMILESCOc1cc(-c2cn(C)c(=O)c3ccccc23)cc(Cl)c1CN1CCC(C2CCN(c3ccc(NC4CCC(=O)NC4=O)cc3F)CC2)CC1
InChIInChI=1S/C39H43ClFN5O4/c1-44-22-30(28-5-3-4-6-29(28)39(44)49)26-19-32(40)31(36(20-26)50-2)23-45-15-11-24(12-16-45)25-13-17-46(18-14-25)35-9-7-27(21-33(35)41)42-34-8-10-37(47)43-38(34)48/h3-7,9,19-22,24-25,34,42H,8,10-18,23H2,1-2H3,(H,43,47,48)
InChIKeyPDJQBAHXAOJHMK-UHFFFAOYSA-N
XLogP6.35
TPSA95.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.26
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[1-[[2-chloro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione?
The IUPAC name of 3-[4-[4-[1-[[2-chloro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione (CID 163862028) is 3-[4-[4-[1-[[2-chloro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[4-[1-[[2-chloro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[4-[1-[[2-chloro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione is COc1cc(-c2cn(C)c(=O)c3ccccc23)cc(Cl)c1CN1CCC(C2CCN(c3ccc(NC4CCC(=O)NC4=O)cc3F)CC2)CC1.
What is the InChIKey of 3-[4-[4-[1-[[2-chloro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione?
The InChIKey is PDJQBAHXAOJHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43ClFN5O4/c1-44-22-30(28-5-3-4-6-29(28)39(44)49)26-19-32(40)31(36(20-26)50-2)23-45-15-11-24(12-16-45)25-13-17-46(18-14-25)35-9-7-27(21-33(35)41)42-34-8-10-37(47)43-38(34)48/h3-7,9,19-22,24-25,34,42H,8,10-18,23H2,1-2H3,(H,43,47,48).
What are the key properties of 3-[4-[4-[1-[[2-chloro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione?
3-[4-[4-[1-[[2-chloro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione has a molecular weight of 700.26 g/mol, XLogP of 6.35, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[1-[[2-chloro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-4-yl]piperidin-1-yl]-3-fluoroanilino]piperidine-2,6-dione is sourced from PubChem (CID 163862028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).