N-[(E)-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-fluorobenzamide

C26H24FN3O3 — CID 19156144

IUPACN-[(E)-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-fluorobenzamide
SMILESCc1c(C(=O)N2CCc3ccccc3C2)oc2c1/C(=N/NC(=O)c1ccc(F)cc1)CCC2
InChIInChI=1S/C26H24FN3O3/c1-16-23-21(28-29-25(31)18-9-11-20(27)12-10-18)7-4-8-22(23)33-24(16)26(32)30-14-13-17-5-2-3-6-19(17)15-30/h2-3,5-6,9-12H,4,7-8,13-15H2,1H3,(H,29,31)/b28-21+
InChIKeyRSFSOJHNWHLRPF-SGWCAAJKSA-N
MW445.49 g/mol
LogP4.40
Rot. Bonds3

About N-[(E)-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-fluorobenzamide

N-[(E)-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-fluorobenzamide (PubChem CID 19156144) has the molecular formula C26H24FN3O3 and a molecular weight of 445.49 g/mol. Its IUPAC name is N-[(E)-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[(E)-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-fluorobenzamide
PubChem CID19156144
Molecular FormulaC26H24FN3O3
Molecular Weight445.49 g/mol
Exact Mass445.18
IUPAC NameN-[(E)-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-fluorobenzamide
SMILESCc1c(C(=O)N2CCc3ccccc3C2)oc2c1/C(=N/NC(=O)c1ccc(F)cc1)CCC2
InChIInChI=1S/C26H24FN3O3/c1-16-23-21(28-29-25(31)18-9-11-20(27)12-10-18)7-4-8-22(23)33-24(16)26(32)30-14-13-17-5-2-3-6-19(17)15-30/h2-3,5-6,9-12H,4,7-8,13-15H2,1H3,(H,29,31)/b28-21+
InChIKeyRSFSOJHNWHLRPF-SGWCAAJKSA-N
XLogP4.40
TPSA74.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
CID 19155136
N-[(E)-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2,2,3,3,4,4,4-heptafluorobutanamide
CID 19161014
4-methyl-N-[(E)-[3-methyl-2-(pyrrolidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
CID 19155280
N-[(E)-[2-(azepane-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-methylbenzamide
CID 19155283
methyl (4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19156184
(4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-N-propan-2-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156113
N-[(E)-[2-[[(4-fluorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-phenylbenzamide
CID 19160703
4-fluoro-N-[(E)-[2-[[(2-fluorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
CID 19156172
4-methyl-N-[(E)-[3-methyl-2-(4-methylpiperidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
CID 19155222
2-(2,4-dichlorophenoxy)-N-[(E)-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]acetamide
CID 19160342
(4E)-N-(4-fluorophenyl)-3-methyl-4-[(4-methylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155319
propan-2-yl (4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19156218

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-fluorobenzamide?
The IUPAC name of N-[(E)-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-fluorobenzamide (CID 19156144) is N-[(E)-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-fluorobenzamide.
What is the SMILES notation for N-[(E)-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-fluorobenzamide?
The canonical SMILES for N-[(E)-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-fluorobenzamide is Cc1c(C(=O)N2CCc3ccccc3C2)oc2c1/C(=N/NC(=O)c1ccc(F)cc1)CCC2.
What is the InChIKey of N-[(E)-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-fluorobenzamide?
The InChIKey is RSFSOJHNWHLRPF-SGWCAAJKSA-N. The full InChI is InChI=1S/C26H24FN3O3/c1-16-23-21(28-29-25(31)18-9-11-20(27)12-10-18)7-4-8-22(23)33-24(16)26(32)30-14-13-17-5-2-3-6-19(17)15-30/h2-3,5-6,9-12H,4,7-8,13-15H2,1H3,(H,29,31)/b28-21+.
What are the key properties of N-[(E)-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-fluorobenzamide?
N-[(E)-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-fluorobenzamide has a molecular weight of 445.49 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-fluorobenzamide is sourced from PubChem (CID 19156144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).