7-chloro-4,5-difluoro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one

C23H25ClF2N2O3 — CID 11236301

IUPAC7-chloro-4,5-difluoro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one
SMILESCOc1ccc(N2Cc3c(F)c(F)cc(Cl)c3C2=O)cc1OCCN1CCC(C)CC1
InChIInChI=1S/C23H25ClF2N2O3/c1-14-5-7-27(8-6-14)9-10-31-20-11-15(3-4-19(20)30-2)28-13-16-21(23(28)29)17(24)12-18(25)22(16)26/h3-4,11-12,14H,5-10,13H2,1-2H3
InChIKeyMNDDCKGNBGTVKC-UHFFFAOYSA-N
MW450.91 g/mol
LogP4.90
Rot. Bonds6

About 7-chloro-4,5-difluoro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one

7-chloro-4,5-difluoro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one (PubChem CID 11236301) has the molecular formula C23H25ClF2N2O3 and a molecular weight of 450.91 g/mol. Its IUPAC name is 7-chloro-4,5-difluoro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name7-chloro-4,5-difluoro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one
PubChem CID11236301
Molecular FormulaC23H25ClF2N2O3
Molecular Weight450.91 g/mol
Exact Mass450.15
IUPAC Name7-chloro-4,5-difluoro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one
SMILESCOc1ccc(N2Cc3c(F)c(F)cc(Cl)c3C2=O)cc1OCCN1CCC(C)CC1
InChIInChI=1S/C23H25ClF2N2O3/c1-14-5-7-27(8-6-14)9-10-31-20-11-15(3-4-19(20)30-2)28-13-16-21(23(28)29)17(24)12-18(25)22(16)26/h3-4,11-12,14H,5-10,13H2,1-2H3
InChIKeyMNDDCKGNBGTVKC-UHFFFAOYSA-N
XLogP4.90
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.91
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-4,5-difluoro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one?
The IUPAC name of 7-chloro-4,5-difluoro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one (CID 11236301) is 7-chloro-4,5-difluoro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one.
What is the SMILES notation for 7-chloro-4,5-difluoro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one?
The canonical SMILES for 7-chloro-4,5-difluoro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one is COc1ccc(N2Cc3c(F)c(F)cc(Cl)c3C2=O)cc1OCCN1CCC(C)CC1.
What is the InChIKey of 7-chloro-4,5-difluoro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one?
The InChIKey is MNDDCKGNBGTVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClF2N2O3/c1-14-5-7-27(8-6-14)9-10-31-20-11-15(3-4-19(20)30-2)28-13-16-21(23(28)29)17(24)12-18(25)22(16)26/h3-4,11-12,14H,5-10,13H2,1-2H3.
What are the key properties of 7-chloro-4,5-difluoro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one?
7-chloro-4,5-difluoro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one has a molecular weight of 450.91 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4,5-difluoro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-3H-isoindol-1-one is sourced from PubChem (CID 11236301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).