2-[3-[2-(azepan-1-yl)ethoxy]-4-methoxyphenyl]-5,7-dichloro-3H-isoindol-1-one

C23H26Cl2N2O3 — CID 11453704

IUPAC2-[3-[2-(azepan-1-yl)ethoxy]-4-methoxyphenyl]-5,7-dichloro-3H-isoindol-1-one
SMILESCOc1ccc(N2Cc3cc(Cl)cc(Cl)c3C2=O)cc1OCCN1CCCCCC1
InChIInChI=1S/C23H26Cl2N2O3/c1-29-20-7-6-18(14-21(20)30-11-10-26-8-4-2-3-5-9-26)27-15-16-12-17(24)13-19(25)22(16)23(27)28/h6-7,12-14H,2-5,8-11,15H2,1H3
InChIKeyKXTOHQQZXQCPKK-UHFFFAOYSA-N
MW449.38 g/mol
LogP5.42
Rot. Bonds6

About 2-[3-[2-(azepan-1-yl)ethoxy]-4-methoxyphenyl]-5,7-dichloro-3H-isoindol-1-one

2-[3-[2-(azepan-1-yl)ethoxy]-4-methoxyphenyl]-5,7-dichloro-3H-isoindol-1-one (PubChem CID 11453704) has the molecular formula C23H26Cl2N2O3 and a molecular weight of 449.38 g/mol. Its IUPAC name is 2-[3-[2-(azepan-1-yl)ethoxy]-4-methoxyphenyl]-5,7-dichloro-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[3-[2-(azepan-1-yl)ethoxy]-4-methoxyphenyl]-5,7-dichloro-3H-isoindol-1-one
PubChem CID11453704
Molecular FormulaC23H26Cl2N2O3
Molecular Weight449.38 g/mol
Exact Mass448.13
IUPAC Name2-[3-[2-(azepan-1-yl)ethoxy]-4-methoxyphenyl]-5,7-dichloro-3H-isoindol-1-one
SMILESCOc1ccc(N2Cc3cc(Cl)cc(Cl)c3C2=O)cc1OCCN1CCCCCC1
InChIInChI=1S/C23H26Cl2N2O3/c1-29-20-7-6-18(14-21(20)30-11-10-26-8-4-2-3-5-9-26)27-15-16-12-17(24)13-19(25)22(16)23(27)28/h6-7,12-14H,2-5,8-11,15H2,1H3
InChIKeyKXTOHQQZXQCPKK-UHFFFAOYSA-N
XLogP5.42
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.38
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(azepan-1-yl)ethoxy]-4-methoxyphenyl]-5,7-dichloro-3H-isoindol-1-one?
The IUPAC name of 2-[3-[2-(azepan-1-yl)ethoxy]-4-methoxyphenyl]-5,7-dichloro-3H-isoindol-1-one (CID 11453704) is 2-[3-[2-(azepan-1-yl)ethoxy]-4-methoxyphenyl]-5,7-dichloro-3H-isoindol-1-one.
What is the SMILES notation for 2-[3-[2-(azepan-1-yl)ethoxy]-4-methoxyphenyl]-5,7-dichloro-3H-isoindol-1-one?
The canonical SMILES for 2-[3-[2-(azepan-1-yl)ethoxy]-4-methoxyphenyl]-5,7-dichloro-3H-isoindol-1-one is COc1ccc(N2Cc3cc(Cl)cc(Cl)c3C2=O)cc1OCCN1CCCCCC1.
What is the InChIKey of 2-[3-[2-(azepan-1-yl)ethoxy]-4-methoxyphenyl]-5,7-dichloro-3H-isoindol-1-one?
The InChIKey is KXTOHQQZXQCPKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2N2O3/c1-29-20-7-6-18(14-21(20)30-11-10-26-8-4-2-3-5-9-26)27-15-16-12-17(24)13-19(25)22(16)23(27)28/h6-7,12-14H,2-5,8-11,15H2,1H3.
What are the key properties of 2-[3-[2-(azepan-1-yl)ethoxy]-4-methoxyphenyl]-5,7-dichloro-3H-isoindol-1-one?
2-[3-[2-(azepan-1-yl)ethoxy]-4-methoxyphenyl]-5,7-dichloro-3H-isoindol-1-one has a molecular weight of 449.38 g/mol, XLogP of 5.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(azepan-1-yl)ethoxy]-4-methoxyphenyl]-5,7-dichloro-3H-isoindol-1-one is sourced from PubChem (CID 11453704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).