N-[(E)-(5,7-dimethyl-4-oxochromen-3-yl)methylideneamino]-1-methyl-5-oxopyrrolo[1,2-a][3,1]benzoxazine-8-carboxamide;N-[(E)-(6-fluoro-1H-indol-3-yl)methylideneamino]-1-methyl-5-oxopyrrolo[1,2-a][3,1]benzoxazine-8-carboxamide

C47H34FN7O8 — CID 144620676

IUPACN-[(E)-(5,7-dimethyl-4-oxochromen-3-yl)methylideneamino]-1-methyl-5-oxopyrrolo[1,2-a][3,1]benzoxazine-8-carboxamide;N-[(E)-(6-fluoro-1H-indol-3-yl)methylideneamino]-1-methyl-5-oxopyrrolo[1,2-a][3,1]benzoxazine-8-carboxamide
SMILESCc1cc(C)c2c(=O)c(/C=N/NC(=O)c3ccc4c(=O)oc5ccc(C)n5c4c3)coc2c1.Cc1ccc2oc(=O)c3ccc(C(=O)N/N=C/c4c[nH]c5cc(F)ccc45)cc3n12
InChIInChI=1S/C25H19N3O5.C22H15FN4O3/c1-13-8-14(2)22-20(9-13)32-12-17(23(22)29)11-26-27-24(30)16-5-6-18-19(10-16)28-15(3)4-7-21(28)33-25(18)31;1-12-2-7-20-27(12)19-8-13(3-5-17(19)22(29)30-20)21(28)26-25-11-14-10-24-18-9-15(23)4-6-16(14)18/h4-12H,1-3H3,(H,27,30);2-11,24H,1H3,(H,26,28)/b26-11+;25-11+
InChIKeyIMMSQSYQADMYJG-ROXVZPPUSA-N
MW843.83 g/mol
LogP7.58
Rot. Bonds6

About N-[(E)-(5,7-dimethyl-4-oxochromen-3-yl)methylideneamino]-1-methyl-5-oxopyrrolo[1,2-a][3,1]benzoxazine-8-carboxamide;N-[(E)-(6-fluoro-1H-indol-3-yl)methylideneamino]-1-methyl-5-oxopyrrolo[1,2-a][3,1]benzoxazine-8-carboxamide

N-[(E)-(5,7-dimethyl-4-oxochromen-3-yl)methylideneamino]-1-methyl-5-oxopyrrolo[1,2-a][3,1]benzoxazine-8-carboxamide;N-[(E)-(6-fluoro-1H-indol-3-yl)methylideneamino]-1-methyl-5-oxopyrrolo[1,2-a][3,1]benzoxazine-8-carboxamide (PubChem CID 144620676) has the molecular formula C47H34FN7O8 and a molecular weight of 843.83 g/mol. Its IUPAC name is N-[(E)-(5,7-dimethyl-4-oxochromen-3-yl)methylideneamino]-1-methyl-5-oxopyrrolo[1,2-a][3,1]benzoxazine-8-carboxamide;N-[(E)-(6-fluoro-1H-indol-3-yl)methylideneamino]-1-methyl-5-oxopyrrolo[1,2-a][3,1]benzoxazine-8-carboxamide.

Molecular Properties

Compound NameN-[(E)-(5,7-dimethyl-4-oxochromen-3-yl)methylideneamino]-1-methyl-5-oxopyrrolo[1,2-a][3,1]benzoxazine-8-carboxamide;N-[(E)-(6-fluoro-1H-indol-3-yl)methylideneamino]-1-methyl-5-oxopyrrolo[1,2-a][3,1]benzoxazine-8-carboxamide
PubChem CID144620676
Molecular FormulaC47H34FN7O8
Molecular Weight843.83 g/mol
Exact Mass843.25
IUPAC NameN-[(E)-(5,7-dimethyl-4-oxochromen-3-yl)methylideneamino]-1-methyl-5-oxopyrrolo[1,2-a][3,1]benzoxazine-8-carboxamide;N-[(E)-(6-fluoro-1H-indol-3-yl)methylideneamino]-1-methyl-5-oxopyrrolo[1,2-a][3,1]benzoxazine-8-carboxamide
SMILESCc1cc(C)c2c(=O)c(/C=N/NC(=O)c3ccc4c(=O)oc5ccc(C)n5c4c3)coc2c1.Cc1ccc2oc(=O)c3ccc(C(=O)N/N=C/c4c[nH]c5cc(F)ccc45)cc3n12
InChIInChI=1S/C25H19N3O5.C22H15FN4O3/c1-13-8-14(2)22-20(9-13)32-12-17(23(22)29)11-26-27-24(30)16-5-6-18-19(10-16)28-15(3)4-7-21(28)33-25(18)31;1-12-2-7-20-27(12)19-8-13(3-5-17(19)22(29)30-20)21(28)26-25-11-14-10-24-18-9-15(23)4-6-16(14)18/h4-12H,1-3H3,(H,27,30);2-11,24H,1H3,(H,26,28)/b26-11+;25-11+
InChIKeyIMMSQSYQADMYJG-ROXVZPPUSA-N
XLogP7.58
TPSA198.16 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500843.83
LogP ≤ 57.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[(E)-(5,7-dimethyl-4-oxochromen-3-yl)methylideneamino]-1-methyl-5-oxopyrrolo[1,2-a][3,1]benzoxazine-8-carboxamide;N-[(E)-(6-fluoro-1H-indol-3-yl)methylideneamino]-1-methyl-5-oxopyrrolo[1,2-a][3,1]benzoxazine-8-carboxamide with MolForge

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Related Compounds

US9809574, Example 789
CID 121453333
N-[(E)-(6-fluoro-1H-indol-3-yl)methylideneamino]-1-methyl-5-oxopyrrolo[1,2-a][3,1]benzoxazine-8-carboxamide
CID 136504146
N-[(E)-(5-fluoro-1H-indol-3-yl)methylideneamino]-1-methyl-5-oxopyrrolo[1,2-a][3,1]benzoxazine-8-carboxamide
CID 136504147
2-[2-[2-[8-[[(5,7-dimethyl-4-oxochromen-3-yl)methylideneamino]carbamoyl]-5-oxopyrrolo[1,2-a][3,1]benzoxazin-1-yl]ethyl]-5-methylpyrrol-1-yl]-4-[[(6-fluoro-1H-indol-3-yl)methylideneamino]carbamoyl]benzoic acid
CID 137057994
2-[2-[2-[1-[2-carboxy-5-[[(5,7-dimethyl-4-oxochromen-3-yl)methylideneamino]carbamoyl]phenyl]-5-methylpyrrol-2-yl]ethyl]-5-methylpyrrol-1-yl]-4-[[(6-fluoro-1H-indol-3-yl)methylideneamino]carbamoyl]benzoic acid
CID 137073059
2-[2-[[1-[2-carboxy-5-[[(E)-(5,7-dimethyl-4-oxochromen-3-yl)methylideneamino]carbamoyl]phenyl]-5-methylpyrrol-2-yl]methyl]-5-methylpyrrol-1-yl]-4-[[(E)-(6-fluoro-1H-indol-3-yl)methylideneamino]carbamoyl]benzoic acid
CID 144620693
1-methyl-5-oxo-N-[(E)-quinolin-5-ylmethylideneamino]pyrrolo[1,2-a][3,1]benzoxazine-8-carboxamide
CID 90154725
N-[(E)-(5,7-dimethyl-4-oxochromen-3-yl)methylideneamino]-1-methyl-5-oxopyrrolo[1,2-a][3,1]benzoxazine-8-carboxamide
CID 90154900
3-[2-(4-methoxycarbonylphenyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-4-yl]oxypropyl 4-[4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoate
CID 123191614
1-methyl-5-oxo-N-(quinolin-5-ylmethylideneamino)pyrrolo[1,2-a][3,1]benzoxazine-8-carboxamide
CID 123942255
3-[(2S,4S)-2-(4-methoxycarbonylphenyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-4-yl]oxypropyl 4-[(2R,4R)-4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoate
CID 131995013
N-[(E)-(5-cyano-1H-indol-3-yl)methylideneamino]-1-methyl-5-oxopyrrolo[1,2-a][3,1]benzoxazine-8-carboxamide
CID 136504149

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5,7-dimethyl-4-oxochromen-3-yl)methylideneamino]-1-methyl-5-oxopyrrolo[1,2-a][3,1]benzoxazine-8-carboxamide;N-[(E)-(6-fluoro-1H-indol-3-yl)methylideneamino]-1-methyl-5-oxopyrrolo[1,2-a][3,1]benzoxazine-8-carboxamide?
The IUPAC name of N-[(E)-(5,7-dimethyl-4-oxochromen-3-yl)methylideneamino]-1-methyl-5-oxopyrrolo[1,2-a][3,1]benzoxazine-8-carboxamide;N-[(E)-(6-fluoro-1H-indol-3-yl)methylideneamino]-1-methyl-5-oxopyrrolo[1,2-a][3,1]benzoxazine-8-carboxamide (CID 144620676) is N-[(E)-(5,7-dimethyl-4-oxochromen-3-yl)methylideneamino]-1-methyl-5-oxopyrrolo[1,2-a][3,1]benzoxazine-8-carboxamide;N-[(E)-(6-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)-(5,7-dimethyl-4-oxochromen-3-yl)methylideneamino]-1-methyl-5-oxopyrrolo[1,2-a][3,1]benzoxazine-8-carboxamide;N-[(E)-(6-fluoro-1H-indol-3-yl)methylideneamino]-1-methyl-5-oxopyrrolo[1,2-a][3,1]benzoxazine-8-carboxamide?
The canonical SMILES for N-[(E)-(5,7-dimethyl-4-oxochromen-3-yl)methylideneamino]-1-methyl-5-oxopyrrolo[1,2-a][3,1]benzoxazine-8-carboxamide;N-[(E)-(6-fluoro-1H-indol-3-yl)methylideneamino]-1-methyl-5-oxopyrrolo[1,2-a][3,1]benzoxazine-8-carboxamide is Cc1cc(C)c2c(=O)c(/C=N/NC(=O)c3ccc4c(=O)oc5ccc(C)n5c4c3)coc2c1.Cc1ccc2oc(=O)c3ccc(C(=O)N/N=C/c4c[nH]c5cc(F)ccc45)cc3n12.
What is the InChIKey of N-[(E)-(5,7-dimethyl-4-oxochromen-3-yl)methylideneamino]-1-methyl-5-oxopyrrolo[1,2-a][3,1]benzoxazine-8-carboxamide;N-[(E)-(6-fluoro-1H-indol-3-yl)methylideneamino]-1-methyl-5-oxopyrrolo[1,2-a][3,1]benzoxazine-8-carboxamide?
The InChIKey is IMMSQSYQADMYJG-ROXVZPPUSA-N. The full InChI is InChI=1S/C25H19N3O5.C22H15FN4O3/c1-13-8-14(2)22-20(9-13)32-12-17(23(22)29)11-26-27-24(30)16-5-6-18-19(10-16)28-15(3)4-7-21(28)33-25(18)31;1-12-2-7-20-27(12)19-8-13(3-5-17(19)22(29)30-20)21(28)26-25-11-14-10-24-18-9-15(23)4-6-16(14)18/h4-12H,1-3H3,(H,27,30);2-11,24H,1H3,(H,26,28)/b26-11+;25-11+.
What are the key properties of N-[(E)-(5,7-dimethyl-4-oxochromen-3-yl)methylideneamino]-1-methyl-5-oxopyrrolo[1,2-a][3,1]benzoxazine-8-carboxamide;N-[(E)-(6-fluoro-1H-indol-3-yl)methylideneamino]-1-methyl-5-oxopyrrolo[1,2-a][3,1]benzoxazine-8-carboxamide?
N-[(E)-(5,7-dimethyl-4-oxochromen-3-yl)methylideneamino]-1-methyl-5-oxopyrrolo[1,2-a][3,1]benzoxazine-8-carboxamide;N-[(E)-(6-fluoro-1H-indol-3-yl)methylideneamino]-1-methyl-5-oxopyrrolo[1,2-a][3,1]benzoxazine-8-carboxamide has a molecular weight of 843.83 g/mol, XLogP of 7.58, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5,7-dimethyl-4-oxochromen-3-yl)methylideneamino]-1-methyl-5-oxopyrrolo[1,2-a][3,1]benzoxazine-8-carboxamide;N-[(E)-(6-fluoro-1H-indol-3-yl)methylideneamino]-1-methyl-5-oxopyrrolo[1,2-a][3,1]benzoxazine-8-carboxamide is sourced from PubChem (CID 144620676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).