3-[6-[4-[2-[3-[3-(4-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-2-oxo-1,3-diazinan-1-yl]ethyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C38H40ClFN8O4 — CID 174301177

IUPAC3-[6-[4-[2-[3-[3-(4-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-2-oxo-1,3-diazinan-1-yl]ethyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCCc1c[nH]c2ncc(-c3cccc(N4CCCN(CCN5CCN(c6cc7c(cc6F)C(=O)N(C6CCC(=O)NC6=O)C7)CC5)C4=O)c3)c(Cl)c12
InChIInChI=1S/C38H40ClFN8O4/c1-2-23-20-41-35-33(23)34(39)28(21-42-35)24-5-3-6-26(17-24)47-10-4-9-46(38(47)52)16-13-44-11-14-45(15-12-44)31-18-25-22-48(37(51)27(25)19-29(31)40)30-7-8-32(49)43-36(30)50/h3,5-6,17-21,30H,2,4,7-16,22H2,1H3,(H,41,42)(H,43,49,50)
InChIKeyPCIVNFBLQQJRQR-UHFFFAOYSA-N
MW727.24 g/mol
LogP4.80
Rot. Bonds8

About 3-[6-[4-[2-[3-[3-(4-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-2-oxo-1,3-diazinan-1-yl]ethyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[4-[2-[3-[3-(4-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-2-oxo-1,3-diazinan-1-yl]ethyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 174301177) has the molecular formula C38H40ClFN8O4 and a molecular weight of 727.24 g/mol. Its IUPAC name is 3-[6-[4-[2-[3-[3-(4-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-2-oxo-1,3-diazinan-1-yl]ethyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[4-[2-[3-[3-(4-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-2-oxo-1,3-diazinan-1-yl]ethyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID174301177
Molecular FormulaC38H40ClFN8O4
Molecular Weight727.24 g/mol
Exact Mass726.28
IUPAC Name3-[6-[4-[2-[3-[3-(4-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-2-oxo-1,3-diazinan-1-yl]ethyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCCc1c[nH]c2ncc(-c3cccc(N4CCCN(CCN5CCN(c6cc7c(cc6F)C(=O)N(C6CCC(=O)NC6=O)C7)CC5)C4=O)c3)c(Cl)c12
InChIInChI=1S/C38H40ClFN8O4/c1-2-23-20-41-35-33(23)34(39)28(21-42-35)24-5-3-6-26(17-24)47-10-4-9-46(38(47)52)16-13-44-11-14-45(15-12-44)31-18-25-22-48(37(51)27(25)19-29(31)40)30-7-8-32(49)43-36(30)50/h3,5-6,17-21,30H,2,4,7-16,22H2,1H3,(H,41,42)(H,43,49,50)
InChIKeyPCIVNFBLQQJRQR-UHFFFAOYSA-N
XLogP4.80
TPSA125.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500727.24
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[6-[4-[2-[3-[3-(4-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-2-oxo-1,3-diazinan-1-yl]ethyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[2-[3-[3-(4-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-2-oxo-1,3-diazinan-1-yl]ethyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[4-[2-[3-[3-(4-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-2-oxo-1,3-diazinan-1-yl]ethyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 174301177) is 3-[6-[4-[2-[3-[3-(4-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-2-oxo-1,3-diazinan-1-yl]ethyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[4-[2-[3-[3-(4-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-2-oxo-1,3-diazinan-1-yl]ethyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[4-[2-[3-[3-(4-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-2-oxo-1,3-diazinan-1-yl]ethyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CCc1c[nH]c2ncc(-c3cccc(N4CCCN(CCN5CCN(c6cc7c(cc6F)C(=O)N(C6CCC(=O)NC6=O)C7)CC5)C4=O)c3)c(Cl)c12.
What is the InChIKey of 3-[6-[4-[2-[3-[3-(4-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-2-oxo-1,3-diazinan-1-yl]ethyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is PCIVNFBLQQJRQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40ClFN8O4/c1-2-23-20-41-35-33(23)34(39)28(21-42-35)24-5-3-6-26(17-24)47-10-4-9-46(38(47)52)16-13-44-11-14-45(15-12-44)31-18-25-22-48(37(51)27(25)19-29(31)40)30-7-8-32(49)43-36(30)50/h3,5-6,17-21,30H,2,4,7-16,22H2,1H3,(H,41,42)(H,43,49,50).
What are the key properties of 3-[6-[4-[2-[3-[3-(4-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-2-oxo-1,3-diazinan-1-yl]ethyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[4-[2-[3-[3-(4-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-2-oxo-1,3-diazinan-1-yl]ethyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 727.24 g/mol, XLogP of 4.80, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-[2-[3-[3-(4-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-2-oxo-1,3-diazinan-1-yl]ethyl]piperazin-1-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 174301177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).