N-[3-(1-cyano-2-morpholin-4-yl-2-oxoethylidene)isoindol-1-yl]-2-fluorobenzamide

C22H17FN4O3 — CID 4859667

IUPACN-[3-(1-cyano-2-morpholin-4-yl-2-oxoethylidene)isoindol-1-yl]-2-fluorobenzamide
SMILESN#CC(C(=O)N1CCOCC1)=C1N=C(NC(=O)c2ccccc2F)c2ccccc21
InChIInChI=1S/C22H17FN4O3/c23-18-8-4-3-7-16(18)21(28)26-20-15-6-2-1-5-14(15)19(25-20)17(13-24)22(29)27-9-11-30-12-10-27/h1-8H,9-12H2,(H,25,26,28)
InChIKeyUYPXBRWQVWVFEU-UHFFFAOYSA-N
MW404.40 g/mol
LogP2.11
Rot. Bonds2

About N-[3-(1-cyano-2-morpholin-4-yl-2-oxoethylidene)isoindol-1-yl]-2-fluorobenzamide

N-[3-(1-cyano-2-morpholin-4-yl-2-oxoethylidene)isoindol-1-yl]-2-fluorobenzamide (PubChem CID 4859667) has the molecular formula C22H17FN4O3 and a molecular weight of 404.40 g/mol. Its IUPAC name is N-[3-(1-cyano-2-morpholin-4-yl-2-oxoethylidene)isoindol-1-yl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[3-(1-cyano-2-morpholin-4-yl-2-oxoethylidene)isoindol-1-yl]-2-fluorobenzamide
PubChem CID4859667
Molecular FormulaC22H17FN4O3
Molecular Weight404.40 g/mol
Exact Mass404.13
IUPAC NameN-[3-(1-cyano-2-morpholin-4-yl-2-oxoethylidene)isoindol-1-yl]-2-fluorobenzamide
SMILESN#CC(C(=O)N1CCOCC1)=C1N=C(NC(=O)c2ccccc2F)c2ccccc21
InChIInChI=1S/C22H17FN4O3/c23-18-8-4-3-7-16(18)21(28)26-20-15-6-2-1-5-14(15)19(25-20)17(13-24)22(29)27-9-11-30-12-10-27/h1-8H,9-12H2,(H,25,26,28)
InChIKeyUYPXBRWQVWVFEU-UHFFFAOYSA-N
XLogP2.11
TPSA94.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.40
LogP ≤ 52.11
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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Related Compounds

N-[3-[1-cyano-2-oxo-2-(1-phenylethylamino)ethylidene]isoindol-1-yl]-2-fluorobenzamide
CID 4887911
N-[(3Z)-3-[1-cyano-2-(3-methoxypropylamino)-2-oxoethylidene]isoindol-1-yl]-2-fluorobenzamide
CID 7599378
2,4-dichloro-N-[(3Z)-3-[1-cyano-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethylidene]isoindol-1-yl]benzamide
CID 42108509
2-fluoro-N-(4-morpholin-4-ylphenyl)benzamide
CID 781635
N-[3-cyano-4-methyl-5-(morpholine-4-carbonyl)thiophen-2-yl]-2-fluorobenzamide
CID 1130935
2-fluoro-N-(3-morpholin-4-ylphenyl)benzamide
CID 110362329
2-fluoro-N-[5-(morpholine-4-carbonyl)-2H-thieno[2,3-c]pyrazol-3-yl]benzamide
CID 67400020
2-fluoro-N-[5-(morpholine-4-carbonyl)-2-pyrrolidin-1-ylphenyl]benzamide
CID 3953635
2-fluoro-N-[1-methyl-5-(morpholine-4-carbonyl)-2-oxo-3-pyridinyl]benzamide
CID 45498204
2-fluoro-N-(3-morpholin-4-yl-3-oxo-1-pyridin-3-ylprop-1-en-2-yl)benzamide
CID 3258249
N-[(3Z)-3-[1-cyano-2-(4-fluoroanilino)-2-oxoethylidene]isoindol-1-yl]-4-methylbenzamide
CID 6227688
2-fluoro-N-(2-morpholin-4-yl-4-nitrophenyl)benzamide
CID 17220830

Frequently Asked Questions

What is the IUPAC name of N-[3-(1-cyano-2-morpholin-4-yl-2-oxoethylidene)isoindol-1-yl]-2-fluorobenzamide?
The IUPAC name of N-[3-(1-cyano-2-morpholin-4-yl-2-oxoethylidene)isoindol-1-yl]-2-fluorobenzamide (CID 4859667) is N-[3-(1-cyano-2-morpholin-4-yl-2-oxoethylidene)isoindol-1-yl]-2-fluorobenzamide.
What is the SMILES notation for N-[3-(1-cyano-2-morpholin-4-yl-2-oxoethylidene)isoindol-1-yl]-2-fluorobenzamide?
The canonical SMILES for N-[3-(1-cyano-2-morpholin-4-yl-2-oxoethylidene)isoindol-1-yl]-2-fluorobenzamide is N#CC(C(=O)N1CCOCC1)=C1N=C(NC(=O)c2ccccc2F)c2ccccc21.
What is the InChIKey of N-[3-(1-cyano-2-morpholin-4-yl-2-oxoethylidene)isoindol-1-yl]-2-fluorobenzamide?
The InChIKey is UYPXBRWQVWVFEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN4O3/c23-18-8-4-3-7-16(18)21(28)26-20-15-6-2-1-5-14(15)19(25-20)17(13-24)22(29)27-9-11-30-12-10-27/h1-8H,9-12H2,(H,25,26,28).
What are the key properties of N-[3-(1-cyano-2-morpholin-4-yl-2-oxoethylidene)isoindol-1-yl]-2-fluorobenzamide?
N-[3-(1-cyano-2-morpholin-4-yl-2-oxoethylidene)isoindol-1-yl]-2-fluorobenzamide has a molecular weight of 404.40 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-cyano-2-morpholin-4-yl-2-oxoethylidene)isoindol-1-yl]-2-fluorobenzamide is sourced from PubChem (CID 4859667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).