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

C48H36FN7O8 — CID 137057994

IUPAC2-[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
SMILESCc1cc(C)c2c(=O)c(C=NNC(=O)c3ccc4c(=O)oc5ccc(CCc6ccc(C)n6-c6cc(C(=O)NN=Cc7c[nH]c8cc(F)ccc78)ccc6C(=O)O)n5c4c3)coc2c1
InChIInChI=1S/C48H36FN7O8/c1-25-16-26(2)43-41(17-25)63-24-31(44(43)57)23-52-54-46(59)29-6-13-37-40(19-29)56-34(11-15-42(56)64-48(37)62)10-9-33-8-4-27(3)55(33)39-18-28(5-12-36(39)47(60)61)45(58)53-51-22-30-21-50-38-20-32(49)7-14-35(30)38/h4-8,11-24,50H,9-10H2,1-3H3,(H,53,58)(H,54,59)(H,60,61)
InChIKeyUSPFBOPENIAXNW-UHFFFAOYSA-N
MW857.86 g/mol
LogP7.50
Rot. Bonds11

About 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

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 (PubChem CID 137057994) has the molecular formula C48H36FN7O8 and a molecular weight of 857.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID137057994
Molecular FormulaC48H36FN7O8
Molecular Weight857.86 g/mol
Exact Mass857.26
IUPAC Name2-[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
SMILESCc1cc(C)c2c(=O)c(C=NNC(=O)c3ccc4c(=O)oc5ccc(CCc6ccc(C)n6-c6cc(C(=O)NN=Cc7c[nH]c8cc(F)ccc78)ccc6C(=O)O)n5c4c3)coc2c1
InChIInChI=1S/C48H36FN7O8/c1-25-16-26(2)43-41(17-25)63-24-31(44(43)57)23-52-54-46(59)29-6-13-37-40(19-29)56-34(11-15-42(56)64-48(37)62)10-9-33-8-4-27(3)55(33)39-18-28(5-12-36(39)47(60)61)45(58)53-51-22-30-21-50-38-20-32(49)7-14-35(30)38/h4-8,11-24,50H,9-10H2,1-3H3,(H,53,58)(H,54,59)(H,60,61)
InChIKeyUSPFBOPENIAXNW-UHFFFAOYSA-N
XLogP7.50
TPSA205.77 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500857.86
LogP ≤ 57.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

3-(3-fluorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-(1-methylpyrazol-4-yl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide
CID 71536102
3-(3-fluorophenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8-methoxy-9-(1-methylpyrazol-4-yl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxamide
CID 78102671
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-[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
4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole;methanol;2-methoxy-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3,3,3-trifluoropropyl)piperazin-2-yl]benzoic acid;1,2,3,4-tetrahydroquinoline-8-carbaldehyde
CID 171840565
ethyl 8-(1-hydroxyethyl)-2-(1H-indol-4-yl)-9-methoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 67566978
N-[(E)-(5,7-dimethyl-4-oxochromen-3-yl)methylideneamino]-1-methyl-5-oxopyrrolo[1,2-a][3,1]benzoxazine-8-carboxamide
CID 90154900
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
N-(1-adamantylmethyl)ethanamine;1,3-dimethylquinolin-4-one;1-ethyladamantane;3-ethyladamantan-1-ol;ethylbenzene;1-ethyl-2-phenoxybenzene;9-methylacridine;9-methylanthracene;3-methyl-1H-indole;3-methyl-1H-quinolin-4-one;pentanoic acid;1-phenylethylbenzene;1-phenylprop-1-enylbenzene;propylbenzene;3-propyl-1H-indole;4-propylpyridine
CID 160544151
ethylbenzene;1-ethyl-2-phenoxybenzene;9-methylacridine;9-methylanthracene;3-methyl-1H-indole;3-methyl-1H-quinolin-4-one;pentanoic acid;1-phenylethylbenzene;1-phenylprop-1-enylbenzene;propylbenzene;3-propyl-1H-indole;4-propylpyridine
CID 160861708

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C)c2c(=O)c(C=NNC(=O)c3ccc4c(=O)oc5ccc(CCc6ccc(C)n6-c6cc(C(=O)NN=Cc7c[nH]c8cc(F)ccc78)ccc6C(=O)O)n5c4c3)coc2c1.
What is the InChIKey of 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?
The InChIKey is USPFBOPENIAXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H36FN7O8/c1-25-16-26(2)43-41(17-25)63-24-31(44(43)57)23-52-54-46(59)29-6-13-37-40(19-29)56-34(11-15-42(56)64-48(37)62)10-9-33-8-4-27(3)55(33)39-18-28(5-12-36(39)47(60)61)45(58)53-51-22-30-21-50-38-20-32(49)7-14-35(30)38/h4-8,11-24,50H,9-10H2,1-3H3,(H,53,58)(H,54,59)(H,60,61).
What are the key properties of 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?
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 has a molecular weight of 857.86 g/mol, XLogP of 7.50, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137057994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).