N-[[2-(2-chlorophenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-2-methylfuran-3-carboxamide

C22H16ClN3O4 — CID 4875481

IUPACN-[[2-(2-chlorophenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-2-methylfuran-3-carboxamide
SMILESCc1occc1C(=O)NN=Cc1c(O)n(-c2ccccc2Cl)c(=O)c2ccccc12
InChIInChI=1S/C22H16ClN3O4/c1-13-14(10-11-30-13)20(27)25-24-12-17-15-6-2-3-7-16(15)21(28)26(22(17)29)19-9-5-4-8-18(19)23/h2-12,29H,1H3,(H,25,27)
InChIKeyVSCCOXNMFOFHAD-UHFFFAOYSA-N
MW421.84 g/mol
LogP4.02
Rot. Bonds4

About N-[[2-(2-chlorophenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-2-methylfuran-3-carboxamide

N-[[2-(2-chlorophenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-2-methylfuran-3-carboxamide (PubChem CID 4875481) has the molecular formula C22H16ClN3O4 and a molecular weight of 421.84 g/mol. Its IUPAC name is N-[[2-(2-chlorophenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-2-methylfuran-3-carboxamide.

Molecular Properties

Compound NameN-[[2-(2-chlorophenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-2-methylfuran-3-carboxamide
PubChem CID4875481
Molecular FormulaC22H16ClN3O4
Molecular Weight421.84 g/mol
Exact Mass421.08
IUPAC NameN-[[2-(2-chlorophenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-2-methylfuran-3-carboxamide
SMILESCc1occc1C(=O)NN=Cc1c(O)n(-c2ccccc2Cl)c(=O)c2ccccc12
InChIInChI=1S/C22H16ClN3O4/c1-13-14(10-11-30-13)20(27)25-24-12-17-15-6-2-3-7-16(15)21(28)26(22(17)29)19-9-5-4-8-18(19)23/h2-12,29H,1H3,(H,25,27)
InChIKeyVSCCOXNMFOFHAD-UHFFFAOYSA-N
XLogP4.02
TPSA96.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.84
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(2-chlorophenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]cyclopropanecarboxamide
CID 135709344
N-[(Z)-(2,4-dichloro-6-hydroxyphenyl)methylideneamino]-2-methylfuran-3-carboxamide
CID 136934865
N-[(3-chlorophenyl)methylideneamino]-2-methylfuran-3-carboxamide
CID 870863
2-methyl-N-[(Z)-naphthalen-1-ylmethylideneamino]furan-3-carboxamide
CID 5402054
N-[(E)-(3-chlorophenyl)methylideneamino]-2-methylfuran-3-carboxamide
CID 5340130
4-chloro-N-[[3-hydroxy-1-oxo-2-[2-(trifluoromethyl)phenyl]isoquinolin-4-yl]methylideneamino]benzamide
CID 5113602
4-(benzyliminomethyl)-2-(2-chlorophenyl)-3-hydroxyisoquinolin-1-one
CID 4081221
N-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-2-methylfuran-3-carboxamide
CID 9359476
N-[(Z)-(4-hydroxyphenyl)methylideneamino]-2-methylfuran-3-carboxamide
CID 135781724
2-chloro-N-[(Z)-(2,6-dimethylphenyl)methylideneamino]benzamide
CID 7416956
2-methyl-N-[(5-methylthiophen-2-yl)methylideneamino]furan-3-carboxamide
CID 761677
2-methyl-N-[(E)-(5-methylthiophen-2-yl)methylideneamino]furan-3-carboxamide
CID 6886797

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2-chlorophenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-2-methylfuran-3-carboxamide?
The IUPAC name of N-[[2-(2-chlorophenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-2-methylfuran-3-carboxamide (CID 4875481) is N-[[2-(2-chlorophenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-2-methylfuran-3-carboxamide.
What is the SMILES notation for N-[[2-(2-chlorophenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-2-methylfuran-3-carboxamide?
The canonical SMILES for N-[[2-(2-chlorophenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-2-methylfuran-3-carboxamide is Cc1occc1C(=O)NN=Cc1c(O)n(-c2ccccc2Cl)c(=O)c2ccccc12.
What is the InChIKey of N-[[2-(2-chlorophenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-2-methylfuran-3-carboxamide?
The InChIKey is VSCCOXNMFOFHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN3O4/c1-13-14(10-11-30-13)20(27)25-24-12-17-15-6-2-3-7-16(15)21(28)26(22(17)29)19-9-5-4-8-18(19)23/h2-12,29H,1H3,(H,25,27).
What are the key properties of N-[[2-(2-chlorophenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-2-methylfuran-3-carboxamide?
N-[[2-(2-chlorophenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-2-methylfuran-3-carboxamide has a molecular weight of 421.84 g/mol, XLogP of 4.02, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2-chlorophenyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-2-methylfuran-3-carboxamide is sourced from PubChem (CID 4875481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).