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

C24H21ClN4O3 — CID 6224771

IUPAC2-chloro-N-[(3Z)-3-[1-cyano-2-(2,6-dimethylmorpholin-4-yl)-2-oxoethylidene]isoindol-1-yl]benzamide
SMILESCC1CN(C(=O)/C(C#N)=C2\N=C(NC(=O)c3ccccc3Cl)c3ccccc32)CC(C)O1
InChIInChI=1S/C24H21ClN4O3/c1-14-12-29(13-15(2)32-14)24(31)19(11-26)21-16-7-3-4-8-17(16)22(27-21)28-23(30)18-9-5-6-10-20(18)25/h3-10,14-15H,12-13H2,1-2H3,(H,27,28,30)/b21-19-
InChIKeyFPSHHHJPXALVCN-VZCXRCSSSA-N
MW448.91 g/mol
LogP3.40
Rot. Bonds2

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

2-chloro-N-[(3Z)-3-[1-cyano-2-(2,6-dimethylmorpholin-4-yl)-2-oxoethylidene]isoindol-1-yl]benzamide (PubChem CID 6224771) has the molecular formula C24H21ClN4O3 and a molecular weight of 448.91 g/mol. Its IUPAC name is 2-chloro-N-[(3Z)-3-[1-cyano-2-(2,6-dimethylmorpholin-4-yl)-2-oxoethylidene]isoindol-1-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(3Z)-3-[1-cyano-2-(2,6-dimethylmorpholin-4-yl)-2-oxoethylidene]isoindol-1-yl]benzamide
PubChem CID6224771
Molecular FormulaC24H21ClN4O3
Molecular Weight448.91 g/mol
Exact Mass448.13
IUPAC Name2-chloro-N-[(3Z)-3-[1-cyano-2-(2,6-dimethylmorpholin-4-yl)-2-oxoethylidene]isoindol-1-yl]benzamide
SMILESCC1CN(C(=O)/C(C#N)=C2\N=C(NC(=O)c3ccccc3Cl)c3ccccc32)CC(C)O1
InChIInChI=1S/C24H21ClN4O3/c1-14-12-29(13-15(2)32-14)24(31)19(11-26)21-16-7-3-4-8-17(16)22(27-21)28-23(30)18-9-5-6-10-20(18)25/h3-10,14-15H,12-13H2,1-2H3,(H,27,28,30)/b21-19-
InChIKeyFPSHHHJPXALVCN-VZCXRCSSSA-N
XLogP3.40
TPSA94.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.91
LogP ≤ 53.40
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-chloro-N-[(3Z)-3-[1-cyano-2-(2,6-dimethylmorpholin-4-yl)-2-oxoethylidene]isoindol-1-yl]benzamide?
The IUPAC name of 2-chloro-N-[(3Z)-3-[1-cyano-2-(2,6-dimethylmorpholin-4-yl)-2-oxoethylidene]isoindol-1-yl]benzamide (CID 6224771) is 2-chloro-N-[(3Z)-3-[1-cyano-2-(2,6-dimethylmorpholin-4-yl)-2-oxoethylidene]isoindol-1-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[(3Z)-3-[1-cyano-2-(2,6-dimethylmorpholin-4-yl)-2-oxoethylidene]isoindol-1-yl]benzamide?
The canonical SMILES for 2-chloro-N-[(3Z)-3-[1-cyano-2-(2,6-dimethylmorpholin-4-yl)-2-oxoethylidene]isoindol-1-yl]benzamide is CC1CN(C(=O)/C(C#N)=C2\N=C(NC(=O)c3ccccc3Cl)c3ccccc32)CC(C)O1.
What is the InChIKey of 2-chloro-N-[(3Z)-3-[1-cyano-2-(2,6-dimethylmorpholin-4-yl)-2-oxoethylidene]isoindol-1-yl]benzamide?
The InChIKey is FPSHHHJPXALVCN-VZCXRCSSSA-N. The full InChI is InChI=1S/C24H21ClN4O3/c1-14-12-29(13-15(2)32-14)24(31)19(11-26)21-16-7-3-4-8-17(16)22(27-21)28-23(30)18-9-5-6-10-20(18)25/h3-10,14-15H,12-13H2,1-2H3,(H,27,28,30)/b21-19-.
What are the key properties of 2-chloro-N-[(3Z)-3-[1-cyano-2-(2,6-dimethylmorpholin-4-yl)-2-oxoethylidene]isoindol-1-yl]benzamide?
2-chloro-N-[(3Z)-3-[1-cyano-2-(2,6-dimethylmorpholin-4-yl)-2-oxoethylidene]isoindol-1-yl]benzamide has a molecular weight of 448.91 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(3Z)-3-[1-cyano-2-(2,6-dimethylmorpholin-4-yl)-2-oxoethylidene]isoindol-1-yl]benzamide is sourced from PubChem (CID 6224771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).