1-methyl-5-oxo-N-(quinolin-5-ylmethylideneamino)pyrrolo[1,2-a][3,1]benzoxazine-8-carboxamide

C23H16N4O3 — CID 123942255

IUPAC1-methyl-5-oxo-N-(quinolin-5-ylmethylideneamino)pyrrolo[1,2-a][3,1]benzoxazine-8-carboxamide
SMILESCc1ccc2oc(=O)c3ccc(C(=O)NN=Cc4cccc5ncccc45)cc3n12
InChIInChI=1S/C23H16N4O3/c1-14-7-10-21-27(14)20-12-15(8-9-18(20)23(29)30-21)22(28)26-25-13-16-4-2-6-19-17(16)5-3-11-24-19/h2-13H,1H3,(H,26,28)
InChIKeyUUGPQPASJBJFTD-UHFFFAOYSA-N
MW396.41 g/mol
LogP3.67
Rot. Bonds3

About 1-methyl-5-oxo-N-(quinolin-5-ylmethylideneamino)pyrrolo[1,2-a][3,1]benzoxazine-8-carboxamide

1-methyl-5-oxo-N-(quinolin-5-ylmethylideneamino)pyrrolo[1,2-a][3,1]benzoxazine-8-carboxamide (PubChem CID 123942255) has the molecular formula C23H16N4O3 and a molecular weight of 396.41 g/mol. Its IUPAC name is 1-methyl-5-oxo-N-(quinolin-5-ylmethylideneamino)pyrrolo[1,2-a][3,1]benzoxazine-8-carboxamide.

Molecular Properties

Compound Name1-methyl-5-oxo-N-(quinolin-5-ylmethylideneamino)pyrrolo[1,2-a][3,1]benzoxazine-8-carboxamide
PubChem CID123942255
Molecular FormulaC23H16N4O3
Molecular Weight396.41 g/mol
Exact Mass396.12
IUPAC Name1-methyl-5-oxo-N-(quinolin-5-ylmethylideneamino)pyrrolo[1,2-a][3,1]benzoxazine-8-carboxamide
SMILESCc1ccc2oc(=O)c3ccc(C(=O)NN=Cc4cccc5ncccc45)cc3n12
InChIInChI=1S/C23H16N4O3/c1-14-7-10-21-27(14)20-12-15(8-9-18(20)23(29)30-21)22(28)26-25-13-16-4-2-6-19-17(16)5-3-11-24-19/h2-13H,1H3,(H,26,28)
InChIKeyUUGPQPASJBJFTD-UHFFFAOYSA-N
XLogP3.67
TPSA88.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.41
LogP ≤ 53.67
H-Bond Donors ≤ 51
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

2-(2-ethoxyphenyl)-N'-(3-pyridinylmethylene)-4-quinolinecarbohydrazide
CID 6874743
1-[(2-Dimethylaminoethyl)aminocarbonyl]-5,6-dimethyl-9-(pyrid-3-ylcarbonyloxy)-6H-pyrido[4,3-b]carbazole
CID 10743384
2-(3-isobutoxyphenyl)-N'-(4-pyridinylmethylene)-4-quinolinecarbohydrazide
CID 6873425
2-(3-propoxyphenyl)-N'-(2-pyridinylmethylene)-4-quinolinecarbohydrazide
CID 6873485
ethyl 3-(2-{2-[(E)-(4-methylphenyl)methylidene]hydrazino}-2-oxoethoxy)pyrido[1,2-a]indole-10-carboxylate
CID 9559971
N'-[(5-methyl-2-furyl)methylene]-2-(4-pyridinyl)-4-quinolinecarbohydrazide
CID 9563800
2-[2-(propan-2-yloxy)phenyl]-N'-[(E)-pyridin-3-ylmethylidene]quinoline-4-carbohydrazide
CID 25237259
2-[3-(propan-2-yloxy)phenyl]-N'-[(1E)-1-(pyridin-3-yl)ethylidene]quinoline-4-carbohydrazide
CID 25237304
2-(2-ethoxyphenyl)-N'-[(1E)-1-(pyridin-3-yl)ethylidene]quinoline-4-carbohydrazide
CID 25237308
2-(3-propoxyphenyl)-N'-[(E)-pyridin-3-ylmethylidene]quinoline-4-carbohydrazide
CID 25237209
16-Oxa-11-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14-heptaen-17-one
CID 102501606
2-[2-[(3-Methylphenoxy)methyl]phenyl]-5-quinolin-5-yl-1,3,4-oxadiazole
CID 49845812

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-oxo-N-(quinolin-5-ylmethylideneamino)pyrrolo[1,2-a][3,1]benzoxazine-8-carboxamide?
The IUPAC name of 1-methyl-5-oxo-N-(quinolin-5-ylmethylideneamino)pyrrolo[1,2-a][3,1]benzoxazine-8-carboxamide (CID 123942255) is 1-methyl-5-oxo-N-(quinolin-5-ylmethylideneamino)pyrrolo[1,2-a][3,1]benzoxazine-8-carboxamide.
What is the SMILES notation for 1-methyl-5-oxo-N-(quinolin-5-ylmethylideneamino)pyrrolo[1,2-a][3,1]benzoxazine-8-carboxamide?
The canonical SMILES for 1-methyl-5-oxo-N-(quinolin-5-ylmethylideneamino)pyrrolo[1,2-a][3,1]benzoxazine-8-carboxamide is Cc1ccc2oc(=O)c3ccc(C(=O)NN=Cc4cccc5ncccc45)cc3n12.
What is the InChIKey of 1-methyl-5-oxo-N-(quinolin-5-ylmethylideneamino)pyrrolo[1,2-a][3,1]benzoxazine-8-carboxamide?
The InChIKey is UUGPQPASJBJFTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N4O3/c1-14-7-10-21-27(14)20-12-15(8-9-18(20)23(29)30-21)22(28)26-25-13-16-4-2-6-19-17(16)5-3-11-24-19/h2-13H,1H3,(H,26,28).
What are the key properties of 1-methyl-5-oxo-N-(quinolin-5-ylmethylideneamino)pyrrolo[1,2-a][3,1]benzoxazine-8-carboxamide?
1-methyl-5-oxo-N-(quinolin-5-ylmethylideneamino)pyrrolo[1,2-a][3,1]benzoxazine-8-carboxamide has a molecular weight of 396.41 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-oxo-N-(quinolin-5-ylmethylideneamino)pyrrolo[1,2-a][3,1]benzoxazine-8-carboxamide is sourced from PubChem (CID 123942255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).