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

C22H19FN4O2 — CID 6228760

IUPACN-[(3Z)-3-[1-cyano-2-(2-methylpropylamino)-2-oxoethylidene]isoindol-1-yl]-4-fluorobenzamide
SMILESCC(C)CNC(=O)/C(C#N)=C1\N=C(NC(=O)c2ccc(F)cc2)c2ccccc21
InChIInChI=1S/C22H19FN4O2/c1-13(2)12-25-22(29)18(11-24)19-16-5-3-4-6-17(16)20(26-19)27-21(28)14-7-9-15(23)10-8-14/h3-10,13H,12H2,1-2H3,(H,25,29)(H,26,27,28)/b19-18-
InChIKeyQPBRNWOXBZQGIK-HNENSFHCSA-N
MW390.42 g/mol
LogP3.02
Rot. Bonds4

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

N-[(3Z)-3-[1-cyano-2-(2-methylpropylamino)-2-oxoethylidene]isoindol-1-yl]-4-fluorobenzamide (PubChem CID 6228760) has the molecular formula C22H19FN4O2 and a molecular weight of 390.42 g/mol. Its IUPAC name is N-[(3Z)-3-[1-cyano-2-(2-methylpropylamino)-2-oxoethylidene]isoindol-1-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[(3Z)-3-[1-cyano-2-(2-methylpropylamino)-2-oxoethylidene]isoindol-1-yl]-4-fluorobenzamide
PubChem CID6228760
Molecular FormulaC22H19FN4O2
Molecular Weight390.42 g/mol
Exact Mass390.15
IUPAC NameN-[(3Z)-3-[1-cyano-2-(2-methylpropylamino)-2-oxoethylidene]isoindol-1-yl]-4-fluorobenzamide
SMILESCC(C)CNC(=O)/C(C#N)=C1\N=C(NC(=O)c2ccc(F)cc2)c2ccccc21
InChIInChI=1S/C22H19FN4O2/c1-13(2)12-25-22(29)18(11-24)19-16-5-3-4-6-17(16)20(26-19)27-21(28)14-7-9-15(23)10-8-14/h3-10,13H,12H2,1-2H3,(H,25,29)(H,26,27,28)/b19-18-
InChIKeyQPBRNWOXBZQGIK-HNENSFHCSA-N
XLogP3.02
TPSA94.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

4-tert-butyl-N-[3-[1-cyano-2-(2-methylpropylamino)-2-oxoethylidene]isoindol-1-yl]benzamide
CID 4975720
N-[(3Z)-3-[1-cyano-2-(2-methylpropylamino)-2-oxoethylidene]isoindol-1-yl]-4-nitrobenzamide
CID 6228946
N-[3-[1-cyano-2-(2-methylpropylamino)-2-oxoethylidene]isoindol-1-yl]-2-methylbenzamide
CID 4908751
N-[(3Z)-3-[1-cyano-2-(4-fluoroanilino)-2-oxoethylidene]isoindol-1-yl]-4-methylbenzamide
CID 6227688
N-[3-[1-cyano-2-oxo-2-(1-phenylethylamino)ethylidene]isoindol-1-yl]benzamide
CID 4895499
N-[3-[1-cyano-2-(2-methoxyethylamino)-2-oxoethylidene]isoindol-1-yl]-4-methoxybenzamide
CID 4908068
N-[3-[1-cyano-2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethylidene]isoindol-1-yl]-4-methoxybenzamide
CID 4860255
N-[(3Z)-3-[1-cyano-2-(3-methoxypropylamino)-2-oxoethylidene]isoindol-1-yl]-2-fluorobenzamide
CID 7599378
N-[3-[1-cyano-2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethylidene]isoindol-1-yl]-4-nitrobenzamide
CID 4892267
3-chloro-N-[3-[1-cyano-2-(3-methoxypropylamino)-2-oxoethylidene]isoindol-1-yl]benzamide
CID 4904412
N-[(3Z)-3-(2-anilino-1-cyano-2-oxoethylidene)isoindol-1-yl]-3,4-dimethoxybenzamide
CID 6228552
N-[(3Z)-3-[1-cyano-2-(3-methoxypropylamino)-2-oxoethylidene]isoindol-1-yl]thiophene-2-carboxamide
CID 2039173

Frequently Asked Questions

What is the IUPAC name of N-[(3Z)-3-[1-cyano-2-(2-methylpropylamino)-2-oxoethylidene]isoindol-1-yl]-4-fluorobenzamide?
The IUPAC name of N-[(3Z)-3-[1-cyano-2-(2-methylpropylamino)-2-oxoethylidene]isoindol-1-yl]-4-fluorobenzamide (CID 6228760) is N-[(3Z)-3-[1-cyano-2-(2-methylpropylamino)-2-oxoethylidene]isoindol-1-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[(3Z)-3-[1-cyano-2-(2-methylpropylamino)-2-oxoethylidene]isoindol-1-yl]-4-fluorobenzamide?
The canonical SMILES for N-[(3Z)-3-[1-cyano-2-(2-methylpropylamino)-2-oxoethylidene]isoindol-1-yl]-4-fluorobenzamide is CC(C)CNC(=O)/C(C#N)=C1\N=C(NC(=O)c2ccc(F)cc2)c2ccccc21.
What is the InChIKey of N-[(3Z)-3-[1-cyano-2-(2-methylpropylamino)-2-oxoethylidene]isoindol-1-yl]-4-fluorobenzamide?
The InChIKey is QPBRNWOXBZQGIK-HNENSFHCSA-N. The full InChI is InChI=1S/C22H19FN4O2/c1-13(2)12-25-22(29)18(11-24)19-16-5-3-4-6-17(16)20(26-19)27-21(28)14-7-9-15(23)10-8-14/h3-10,13H,12H2,1-2H3,(H,25,29)(H,26,27,28)/b19-18-.
What are the key properties of N-[(3Z)-3-[1-cyano-2-(2-methylpropylamino)-2-oxoethylidene]isoindol-1-yl]-4-fluorobenzamide?
N-[(3Z)-3-[1-cyano-2-(2-methylpropylamino)-2-oxoethylidene]isoindol-1-yl]-4-fluorobenzamide has a molecular weight of 390.42 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3Z)-3-[1-cyano-2-(2-methylpropylamino)-2-oxoethylidene]isoindol-1-yl]-4-fluorobenzamide is sourced from PubChem (CID 6228760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).