N-[(4-oxochromen-3-yl)methylideneamino]isoquinoline-1-carboxamide

C20H13N3O3 — CID 175293319

IUPACN-[(4-oxochromen-3-yl)methylideneamino]isoquinoline-1-carboxamide
SMILESO=C(NN=Cc1coc2ccccc2c1=O)c1nccc2ccccc12
InChIInChI=1S/C20H13N3O3/c24-19-14(12-26-17-8-4-3-7-16(17)19)11-22-23-20(25)18-15-6-2-1-5-13(15)9-10-21-18/h1-12H,(H,23,25)
InChIKeyHPUYAOIEWQYSPC-UHFFFAOYSA-N
MW343.34 g/mol
LogP3.11
Rot. Bonds3

About N-[(4-oxochromen-3-yl)methylideneamino]isoquinoline-1-carboxamide

N-[(4-oxochromen-3-yl)methylideneamino]isoquinoline-1-carboxamide (PubChem CID 175293319) has the molecular formula C20H13N3O3 and a molecular weight of 343.34 g/mol. Its IUPAC name is N-[(4-oxochromen-3-yl)methylideneamino]isoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-[(4-oxochromen-3-yl)methylideneamino]isoquinoline-1-carboxamide
PubChem CID175293319
Molecular FormulaC20H13N3O3
Molecular Weight343.34 g/mol
Exact Mass343.10
IUPAC NameN-[(4-oxochromen-3-yl)methylideneamino]isoquinoline-1-carboxamide
SMILESO=C(NN=Cc1coc2ccccc2c1=O)c1nccc2ccccc12
InChIInChI=1S/C20H13N3O3/c24-19-14(12-26-17-8-4-3-7-16(17)19)11-22-23-20(25)18-15-6-2-1-5-13(15)9-10-21-18/h1-12H,(H,23,25)
InChIKeyHPUYAOIEWQYSPC-UHFFFAOYSA-N
XLogP3.11
TPSA84.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-(4-oxochromen-3-yl)methylideneamino]pyridine-2-carboxamide
CID 177472748
[(Z)-(4-oxochromen-3-yl)methylideneamino]urea
CID 5395362
2-bromo-N-[(4-oxochromen-3-yl)methylideneamino]benzamide
CID 999899
5-ethoxy-N-[(4-oxochromen-3-yl)methylideneamino]-1,3-oxazole-2-carboxamide
CID 3269329
N-[(Z)-(4-oxochromen-3-yl)methylideneamino]-3-propoxybenzamide
CID 26871479
4-[(E)-4-hydroxy-3-oxobut-1-enyl]-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide
CID 172931261
3-nitro-N-[(4-oxochromen-3-yl)methylideneamino]benzamide
CID 1085155
2-[(4-chlorophenyl)methoxy]-N-[(4-oxochromen-3-yl)methylideneamino]benzamide
CID 91944962
4-[(4-methylphenyl)methoxy]-N-[(4-oxochromen-3-yl)methylideneamino]benzamide
CID 91944841
N-(4-methoxyphenyl)-N'-[(E)-(4-oxochromen-3-yl)methylideneamino]oxamide
CID 51060763
(1-benzofuran-3-ylmethylideneamino)urea
CID 165348441
N-[(4-oxochromen-3-yl)methylideneamino]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1366300

Frequently Asked Questions

What is the IUPAC name of N-[(4-oxochromen-3-yl)methylideneamino]isoquinoline-1-carboxamide?
The IUPAC name of N-[(4-oxochromen-3-yl)methylideneamino]isoquinoline-1-carboxamide (CID 175293319) is N-[(4-oxochromen-3-yl)methylideneamino]isoquinoline-1-carboxamide.
What is the SMILES notation for N-[(4-oxochromen-3-yl)methylideneamino]isoquinoline-1-carboxamide?
The canonical SMILES for N-[(4-oxochromen-3-yl)methylideneamino]isoquinoline-1-carboxamide is O=C(NN=Cc1coc2ccccc2c1=O)c1nccc2ccccc12.
What is the InChIKey of N-[(4-oxochromen-3-yl)methylideneamino]isoquinoline-1-carboxamide?
The InChIKey is HPUYAOIEWQYSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N3O3/c24-19-14(12-26-17-8-4-3-7-16(17)19)11-22-23-20(25)18-15-6-2-1-5-13(15)9-10-21-18/h1-12H,(H,23,25).
What are the key properties of N-[(4-oxochromen-3-yl)methylideneamino]isoquinoline-1-carboxamide?
N-[(4-oxochromen-3-yl)methylideneamino]isoquinoline-1-carboxamide has a molecular weight of 343.34 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-oxochromen-3-yl)methylideneamino]isoquinoline-1-carboxamide is sourced from PubChem (CID 175293319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).