N-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide

C22H21FN4O5 — CID 5204747

IUPACN-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide
SMILESCOc1cc([N+](=O)[O-])cc2cc(C(=O)NN=Cc3cc(F)c(N4CCCC4)cc3C)oc12
InChIInChI=1S/C22H21FN4O5/c1-13-7-18(26-5-3-4-6-26)17(23)9-15(13)12-24-25-22(28)20-10-14-8-16(27(29)30)11-19(31-2)21(14)32-20/h7-12H,3-6H2,1-2H3,(H,25,28)
InChIKeyYTHHJLAQDVUZMK-UHFFFAOYSA-N
MW440.43 g/mol
LogP4.16
Rot. Bonds6

About N-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide

N-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide (PubChem CID 5204747) has the molecular formula C22H21FN4O5 and a molecular weight of 440.43 g/mol. Its IUPAC name is N-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide
PubChem CID5204747
Molecular FormulaC22H21FN4O5
Molecular Weight440.43 g/mol
Exact Mass440.15
IUPAC NameN-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide
SMILESCOc1cc([N+](=O)[O-])cc2cc(C(=O)NN=Cc3cc(F)c(N4CCCC4)cc3C)oc12
InChIInChI=1S/C22H21FN4O5/c1-13-7-18(26-5-3-4-6-26)17(23)9-15(13)12-24-25-22(28)20-10-14-8-16(27(29)30)11-19(31-2)21(14)32-20/h7-12H,3-6H2,1-2H3,(H,25,28)
InChIKeyYTHHJLAQDVUZMK-UHFFFAOYSA-N
XLogP4.16
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.43
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide (CID 5204747) is N-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide is COc1cc([N+](=O)[O-])cc2cc(C(=O)NN=Cc3cc(F)c(N4CCCC4)cc3C)oc12.
What is the InChIKey of N-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide?
The InChIKey is YTHHJLAQDVUZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O5/c1-13-7-18(26-5-3-4-6-26)17(23)9-15(13)12-24-25-22(28)20-10-14-8-16(27(29)30)11-19(31-2)21(14)32-20/h7-12H,3-6H2,1-2H3,(H,25,28).
What are the key properties of N-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide?
N-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide has a molecular weight of 440.43 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 5204747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).