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

C23H19FN4O2 — CID 6228894

IUPACN-[(3Z)-3-[1-cyano-2-(cyclopentylamino)-2-oxoethylidene]isoindol-1-yl]-4-fluorobenzamide
SMILESN#C/C(C(=O)NC1CCCC1)=C1/N=C(NC(=O)c2ccc(F)cc2)c2ccccc21
InChIInChI=1S/C23H19FN4O2/c24-15-11-9-14(10-12-15)22(29)28-21-18-8-4-3-7-17(18)20(27-21)19(13-25)23(30)26-16-5-1-2-6-16/h3-4,7-12,16H,1-2,5-6H2,(H,26,30)(H,27,28,29)/b20-19-
InChIKeyOXFCVOQPOIDMFV-VXPUYCOJSA-N
MW402.43 g/mol
LogP3.31
Rot. Bonds3

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

N-[(3Z)-3-[1-cyano-2-(cyclopentylamino)-2-oxoethylidene]isoindol-1-yl]-4-fluorobenzamide (PubChem CID 6228894) has the molecular formula C23H19FN4O2 and a molecular weight of 402.43 g/mol. Its IUPAC name is N-[(3Z)-3-[1-cyano-2-(cyclopentylamino)-2-oxoethylidene]isoindol-1-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[(3Z)-3-[1-cyano-2-(cyclopentylamino)-2-oxoethylidene]isoindol-1-yl]-4-fluorobenzamide
PubChem CID6228894
Molecular FormulaC23H19FN4O2
Molecular Weight402.43 g/mol
Exact Mass402.15
IUPAC NameN-[(3Z)-3-[1-cyano-2-(cyclopentylamino)-2-oxoethylidene]isoindol-1-yl]-4-fluorobenzamide
SMILESN#C/C(C(=O)NC1CCCC1)=C1/N=C(NC(=O)c2ccc(F)cc2)c2ccccc21
InChIInChI=1S/C23H19FN4O2/c24-15-11-9-14(10-12-15)22(29)28-21-18-8-4-3-7-17(18)20(27-21)19(13-25)23(30)26-16-5-1-2-6-16/h3-4,7-12,16H,1-2,5-6H2,(H,26,30)(H,27,28,29)/b20-19-
InChIKeyOXFCVOQPOIDMFV-VXPUYCOJSA-N
XLogP3.31
TPSA94.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 53.31
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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Frequently Asked Questions

What is the IUPAC name of N-[(3Z)-3-[1-cyano-2-(cyclopentylamino)-2-oxoethylidene]isoindol-1-yl]-4-fluorobenzamide?
The IUPAC name of N-[(3Z)-3-[1-cyano-2-(cyclopentylamino)-2-oxoethylidene]isoindol-1-yl]-4-fluorobenzamide (CID 6228894) is N-[(3Z)-3-[1-cyano-2-(cyclopentylamino)-2-oxoethylidene]isoindol-1-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[(3Z)-3-[1-cyano-2-(cyclopentylamino)-2-oxoethylidene]isoindol-1-yl]-4-fluorobenzamide?
The canonical SMILES for N-[(3Z)-3-[1-cyano-2-(cyclopentylamino)-2-oxoethylidene]isoindol-1-yl]-4-fluorobenzamide is N#C/C(C(=O)NC1CCCC1)=C1/N=C(NC(=O)c2ccc(F)cc2)c2ccccc21.
What is the InChIKey of N-[(3Z)-3-[1-cyano-2-(cyclopentylamino)-2-oxoethylidene]isoindol-1-yl]-4-fluorobenzamide?
The InChIKey is OXFCVOQPOIDMFV-VXPUYCOJSA-N. The full InChI is InChI=1S/C23H19FN4O2/c24-15-11-9-14(10-12-15)22(29)28-21-18-8-4-3-7-17(18)20(27-21)19(13-25)23(30)26-16-5-1-2-6-16/h3-4,7-12,16H,1-2,5-6H2,(H,26,30)(H,27,28,29)/b20-19-.
What are the key properties of N-[(3Z)-3-[1-cyano-2-(cyclopentylamino)-2-oxoethylidene]isoindol-1-yl]-4-fluorobenzamide?
N-[(3Z)-3-[1-cyano-2-(cyclopentylamino)-2-oxoethylidene]isoindol-1-yl]-4-fluorobenzamide has a molecular weight of 402.43 g/mol, XLogP of 3.31, 3 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-(cyclopentylamino)-2-oxoethylidene]isoindol-1-yl]-4-fluorobenzamide is sourced from PubChem (CID 6228894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).