2,4-dichloro-N-[(3Z)-3-[1-cyano-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethylidene]isoindol-1-yl]benzamide

C24H20Cl2N4O3 — CID 42108509

IUPAC2,4-dichloro-N-[(3Z)-3-[1-cyano-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethylidene]isoindol-1-yl]benzamide
SMILESC[C@@H]1CN(C(=O)/C(C#N)=C2\N=C(NC(=O)c3ccc(Cl)cc3Cl)c3ccccc32)C[C@H](C)O1
InChIInChI=1S/C24H20Cl2N4O3/c1-13-11-30(12-14(2)33-13)24(32)19(10-27)21-16-5-3-4-6-17(16)22(28-21)29-23(31)18-8-7-15(25)9-20(18)26/h3-9,13-14H,11-12H2,1-2H3,(H,28,29,31)/b21-19-/t13-,14+
InChIKeyYCXPLKUXWIZFDJ-JNHSNXLYSA-N
MW483.36 g/mol
LogP4.05
Rot. Bonds2

About 2,4-dichloro-N-[(3Z)-3-[1-cyano-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethylidene]isoindol-1-yl]benzamide

2,4-dichloro-N-[(3Z)-3-[1-cyano-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethylidene]isoindol-1-yl]benzamide (PubChem CID 42108509) has the molecular formula C24H20Cl2N4O3 and a molecular weight of 483.36 g/mol. Its IUPAC name is 2,4-dichloro-N-[(3Z)-3-[1-cyano-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethylidene]isoindol-1-yl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[(3Z)-3-[1-cyano-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethylidene]isoindol-1-yl]benzamide
PubChem CID42108509
Molecular FormulaC24H20Cl2N4O3
Molecular Weight483.36 g/mol
Exact Mass482.09
IUPAC Name2,4-dichloro-N-[(3Z)-3-[1-cyano-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethylidene]isoindol-1-yl]benzamide
SMILESC[C@@H]1CN(C(=O)/C(C#N)=C2\N=C(NC(=O)c3ccc(Cl)cc3Cl)c3ccccc32)C[C@H](C)O1
InChIInChI=1S/C24H20Cl2N4O3/c1-13-11-30(12-14(2)33-13)24(32)19(10-27)21-16-5-3-4-6-17(16)22(28-21)29-23(31)18-8-7-15(25)9-20(18)26/h3-9,13-14H,11-12H2,1-2H3,(H,28,29,31)/b21-19-/t13-,14+
InChIKeyYCXPLKUXWIZFDJ-JNHSNXLYSA-N
XLogP4.05
TPSA94.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.36
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[(3Z)-3-[1-cyano-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethylidene]isoindol-1-yl]benzamide?
The IUPAC name of 2,4-dichloro-N-[(3Z)-3-[1-cyano-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethylidene]isoindol-1-yl]benzamide (CID 42108509) is 2,4-dichloro-N-[(3Z)-3-[1-cyano-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethylidene]isoindol-1-yl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[(3Z)-3-[1-cyano-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethylidene]isoindol-1-yl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[(3Z)-3-[1-cyano-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethylidene]isoindol-1-yl]benzamide is C[C@@H]1CN(C(=O)/C(C#N)=C2\N=C(NC(=O)c3ccc(Cl)cc3Cl)c3ccccc32)C[C@H](C)O1.
What is the InChIKey of 2,4-dichloro-N-[(3Z)-3-[1-cyano-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethylidene]isoindol-1-yl]benzamide?
The InChIKey is YCXPLKUXWIZFDJ-JNHSNXLYSA-N. The full InChI is InChI=1S/C24H20Cl2N4O3/c1-13-11-30(12-14(2)33-13)24(32)19(10-27)21-16-5-3-4-6-17(16)22(28-21)29-23(31)18-8-7-15(25)9-20(18)26/h3-9,13-14H,11-12H2,1-2H3,(H,28,29,31)/b21-19-/t13-,14+.
What are the key properties of 2,4-dichloro-N-[(3Z)-3-[1-cyano-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethylidene]isoindol-1-yl]benzamide?
2,4-dichloro-N-[(3Z)-3-[1-cyano-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethylidene]isoindol-1-yl]benzamide has a molecular weight of 483.36 g/mol, XLogP of 4.05, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[(3Z)-3-[1-cyano-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethylidene]isoindol-1-yl]benzamide is sourced from PubChem (CID 42108509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).