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

C20H22F7N3O3 — CID 19160993

IUPACN-[(E)-[2-(azepane-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2,2,3,3,4,4,4-heptafluorobutanamide
SMILESCc1c(C(=O)N2CCCCCC2)oc2c1/C(=N/NC(=O)C(F)(F)C(F)(F)C(F)(F)F)CCC2
InChIInChI=1S/C20H22F7N3O3/c1-11-14-12(28-29-17(32)18(21,22)19(23,24)20(25,26)27)7-6-8-13(14)33-15(11)16(31)30-9-4-2-3-5-10-30/h2-10H2,1H3,(H,29,32)/b28-12+
InChIKeyDDKOUZPTJKXFGK-KVSWJAHQSA-N
MW485.40 g/mol
LogP4.59
Rot. Bonds4

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

N-[(E)-[2-(azepane-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2,2,3,3,4,4,4-heptafluorobutanamide (PubChem CID 19160993) has the molecular formula C20H22F7N3O3 and a molecular weight of 485.40 g/mol. Its IUPAC name is N-[(E)-[2-(azepane-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2,2,3,3,4,4,4-heptafluorobutanamide.

Molecular Properties

Compound NameN-[(E)-[2-(azepane-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2,2,3,3,4,4,4-heptafluorobutanamide
PubChem CID19160993
Molecular FormulaC20H22F7N3O3
Molecular Weight485.40 g/mol
Exact Mass485.15
IUPAC NameN-[(E)-[2-(azepane-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2,2,3,3,4,4,4-heptafluorobutanamide
SMILESCc1c(C(=O)N2CCCCCC2)oc2c1/C(=N/NC(=O)C(F)(F)C(F)(F)C(F)(F)F)CCC2
InChIInChI=1S/C20H22F7N3O3/c1-11-14-12(28-29-17(32)18(21,22)19(23,24)20(25,26)27)7-6-8-13(14)33-15(11)16(31)30-9-4-2-3-5-10-30/h2-10H2,1H3,(H,29,32)/b28-12+
InChIKeyDDKOUZPTJKXFGK-KVSWJAHQSA-N
XLogP4.59
TPSA74.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.40
LogP ≤ 54.59
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[2-(azepane-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2,2,3,3,4,4,4-heptafluorobutanamide?
The IUPAC name of N-[(E)-[2-(azepane-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2,2,3,3,4,4,4-heptafluorobutanamide (CID 19160993) is N-[(E)-[2-(azepane-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2,2,3,3,4,4,4-heptafluorobutanamide.
What is the SMILES notation for N-[(E)-[2-(azepane-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2,2,3,3,4,4,4-heptafluorobutanamide?
The canonical SMILES for N-[(E)-[2-(azepane-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2,2,3,3,4,4,4-heptafluorobutanamide is Cc1c(C(=O)N2CCCCCC2)oc2c1/C(=N/NC(=O)C(F)(F)C(F)(F)C(F)(F)F)CCC2.
What is the InChIKey of N-[(E)-[2-(azepane-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2,2,3,3,4,4,4-heptafluorobutanamide?
The InChIKey is DDKOUZPTJKXFGK-KVSWJAHQSA-N. The full InChI is InChI=1S/C20H22F7N3O3/c1-11-14-12(28-29-17(32)18(21,22)19(23,24)20(25,26)27)7-6-8-13(14)33-15(11)16(31)30-9-4-2-3-5-10-30/h2-10H2,1H3,(H,29,32)/b28-12+.
What are the key properties of N-[(E)-[2-(azepane-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2,2,3,3,4,4,4-heptafluorobutanamide?
N-[(E)-[2-(azepane-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2,2,3,3,4,4,4-heptafluorobutanamide has a molecular weight of 485.40 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[2-(azepane-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2,2,3,3,4,4,4-heptafluorobutanamide is sourced from PubChem (CID 19160993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).