2-[(2-chloro-6-fluorophenyl)methyl]-7-(morpholine-4-carbonyl)-3H-isoindol-1-one

C20H18ClFN2O3 — CID 1493771

IUPAC2-[(2-chloro-6-fluorophenyl)methyl]-7-(morpholine-4-carbonyl)-3H-isoindol-1-one
SMILESO=C(c1cccc2c1C(=O)N(Cc1c(F)cccc1Cl)C2)N1CCOCC1
InChIInChI=1S/C20H18ClFN2O3/c21-16-5-2-6-17(22)15(16)12-24-11-13-3-1-4-14(18(13)20(24)26)19(25)23-7-9-27-10-8-23/h1-6H,7-12H2
InChIKeyYPDWMMIHBXLRCW-UHFFFAOYSA-N
MW388.83 g/mol
LogP3.11
Rot. Bonds3

About 2-[(2-chloro-6-fluorophenyl)methyl]-7-(morpholine-4-carbonyl)-3H-isoindol-1-one

2-[(2-chloro-6-fluorophenyl)methyl]-7-(morpholine-4-carbonyl)-3H-isoindol-1-one (PubChem CID 1493771) has the molecular formula C20H18ClFN2O3 and a molecular weight of 388.83 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methyl]-7-(morpholine-4-carbonyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methyl]-7-(morpholine-4-carbonyl)-3H-isoindol-1-one
PubChem CID1493771
Molecular FormulaC20H18ClFN2O3
Molecular Weight388.83 g/mol
Exact Mass388.10
IUPAC Name2-[(2-chloro-6-fluorophenyl)methyl]-7-(morpholine-4-carbonyl)-3H-isoindol-1-one
SMILESO=C(c1cccc2c1C(=O)N(Cc1c(F)cccc1Cl)C2)N1CCOCC1
InChIInChI=1S/C20H18ClFN2O3/c21-16-5-2-6-17(22)15(16)12-24-11-13-3-1-4-14(18(13)20(24)26)19(25)23-7-9-27-10-8-23/h1-6H,7-12H2
InChIKeyYPDWMMIHBXLRCW-UHFFFAOYSA-N
XLogP3.11
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.83
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methyl]-7-(morpholine-4-carbonyl)-3H-isoindol-1-one?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methyl]-7-(morpholine-4-carbonyl)-3H-isoindol-1-one (CID 1493771) is 2-[(2-chloro-6-fluorophenyl)methyl]-7-(morpholine-4-carbonyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methyl]-7-(morpholine-4-carbonyl)-3H-isoindol-1-one?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methyl]-7-(morpholine-4-carbonyl)-3H-isoindol-1-one is O=C(c1cccc2c1C(=O)N(Cc1c(F)cccc1Cl)C2)N1CCOCC1.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methyl]-7-(morpholine-4-carbonyl)-3H-isoindol-1-one?
The InChIKey is YPDWMMIHBXLRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN2O3/c21-16-5-2-6-17(22)15(16)12-24-11-13-3-1-4-14(18(13)20(24)26)19(25)23-7-9-27-10-8-23/h1-6H,7-12H2.
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methyl]-7-(morpholine-4-carbonyl)-3H-isoindol-1-one?
2-[(2-chloro-6-fluorophenyl)methyl]-7-(morpholine-4-carbonyl)-3H-isoindol-1-one has a molecular weight of 388.83 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methyl]-7-(morpholine-4-carbonyl)-3H-isoindol-1-one is sourced from PubChem (CID 1493771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).