N-[(E)-(5-fluoro-1H-indol-3-yl)methylideneamino]-1-methyl-5-oxopyrrolo[1,2-a][3,1]benzoxazine-8-carboxamide

C22H15FN4O3 — CID 136504147

IUPACN-[(E)-(5-fluoro-1H-indol-3-yl)methylideneamino]-1-methyl-5-oxopyrrolo[1,2-a][3,1]benzoxazine-8-carboxamide
SMILESCc1ccc2oc(=O)c3ccc(C(=O)N/N=C/c4c[nH]c5ccc(F)cc45)cc3n12
InChIInChI=1S/C22H15FN4O3/c1-12-2-7-20-27(12)19-8-13(3-5-16(19)22(29)30-20)21(28)26-25-11-14-10-24-18-6-4-15(23)9-17(14)18/h2-11,24H,1H3,(H,26,28)/b25-11+
InChIKeyQJEULNHPSZEAAT-OPEKNORGSA-N
MW402.39 g/mol
LogP3.74
Rot. Bonds3

About N-[(E)-(5-fluoro-1H-indol-3-yl)methylideneamino]-1-methyl-5-oxopyrrolo[1,2-a][3,1]benzoxazine-8-carboxamide

N-[(E)-(5-fluoro-1H-indol-3-yl)methylideneamino]-1-methyl-5-oxopyrrolo[1,2-a][3,1]benzoxazine-8-carboxamide (PubChem CID 136504147) has the molecular formula C22H15FN4O3 and a molecular weight of 402.39 g/mol. Its IUPAC name is N-[(E)-(5-fluoro-1H-indol-3-yl)methylideneamino]-1-methyl-5-oxopyrrolo[1,2-a][3,1]benzoxazine-8-carboxamide.

Molecular Properties

Compound NameN-[(E)-(5-fluoro-1H-indol-3-yl)methylideneamino]-1-methyl-5-oxopyrrolo[1,2-a][3,1]benzoxazine-8-carboxamide
PubChem CID136504147
Molecular FormulaC22H15FN4O3
Molecular Weight402.39 g/mol
Exact Mass402.11
IUPAC NameN-[(E)-(5-fluoro-1H-indol-3-yl)methylideneamino]-1-methyl-5-oxopyrrolo[1,2-a][3,1]benzoxazine-8-carboxamide
SMILESCc1ccc2oc(=O)c3ccc(C(=O)N/N=C/c4c[nH]c5ccc(F)cc45)cc3n12
InChIInChI=1S/C22H15FN4O3/c1-12-2-7-20-27(12)19-8-13(3-5-16(19)22(29)30-20)21(28)26-25-11-14-10-24-18-6-4-15(23)9-17(14)18/h2-11,24H,1H3,(H,26,28)/b25-11+
InChIKeyQJEULNHPSZEAAT-OPEKNORGSA-N
XLogP3.74
TPSA91.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.39
LogP ≤ 53.74
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-fluoro-1H-indol-3-yl)methylideneamino]-1-methyl-5-oxopyrrolo[1,2-a][3,1]benzoxazine-8-carboxamide?
The IUPAC name of N-[(E)-(5-fluoro-1H-indol-3-yl)methylideneamino]-1-methyl-5-oxopyrrolo[1,2-a][3,1]benzoxazine-8-carboxamide (CID 136504147) is N-[(E)-(5-fluoro-1H-indol-3-yl)methylideneamino]-1-methyl-5-oxopyrrolo[1,2-a][3,1]benzoxazine-8-carboxamide.
What is the SMILES notation for N-[(E)-(5-fluoro-1H-indol-3-yl)methylideneamino]-1-methyl-5-oxopyrrolo[1,2-a][3,1]benzoxazine-8-carboxamide?
The canonical SMILES for N-[(E)-(5-fluoro-1H-indol-3-yl)methylideneamino]-1-methyl-5-oxopyrrolo[1,2-a][3,1]benzoxazine-8-carboxamide is Cc1ccc2oc(=O)c3ccc(C(=O)N/N=C/c4c[nH]c5ccc(F)cc45)cc3n12.
What is the InChIKey of N-[(E)-(5-fluoro-1H-indol-3-yl)methylideneamino]-1-methyl-5-oxopyrrolo[1,2-a][3,1]benzoxazine-8-carboxamide?
The InChIKey is QJEULNHPSZEAAT-OPEKNORGSA-N. The full InChI is InChI=1S/C22H15FN4O3/c1-12-2-7-20-27(12)19-8-13(3-5-16(19)22(29)30-20)21(28)26-25-11-14-10-24-18-6-4-15(23)9-17(14)18/h2-11,24H,1H3,(H,26,28)/b25-11+.
What are the key properties of N-[(E)-(5-fluoro-1H-indol-3-yl)methylideneamino]-1-methyl-5-oxopyrrolo[1,2-a][3,1]benzoxazine-8-carboxamide?
N-[(E)-(5-fluoro-1H-indol-3-yl)methylideneamino]-1-methyl-5-oxopyrrolo[1,2-a][3,1]benzoxazine-8-carboxamide has a molecular weight of 402.39 g/mol, XLogP of 3.74, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-fluoro-1H-indol-3-yl)methylideneamino]-1-methyl-5-oxopyrrolo[1,2-a][3,1]benzoxazine-8-carboxamide is sourced from PubChem (CID 136504147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).