N-[3-[11-(3,4-difluoroanilino)-8-methyl-3-oxo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-4-yl]propyl]-6-[3-[5-[[1-difluoroboranyl-5-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-1,2,4-trimethylpyrrol-1-ium-3-yl]propanoylamino]hexanamide

C48H54BF4N8O4+ — CID 123206257

IUPACN-[3-[11-(3,4-difluoroanilino)-8-methyl-3-oxo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-4-yl]propyl]-6-[3-[5-[[1-difluoroboranyl-5-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-1,2,4-trimethylpyrrol-1-ium-3-yl]propanoylamino]hexanamide
SMILESCOc1ccc(-c2ccc(C=C3C(C)=C(CCC(=O)NCCCCCC(=O)NCCCN4CCc5c(c6ccc(Nc7ccc(F)c(F)c7)nc6n5C)C4=O)C(C)=[N+]3C)n2B(F)F)cc1
InChIInChI=1S/C48H53BF4N8O4/c1-30-36(31(2)58(3)42(30)29-34-14-20-40(61(34)49(52)53)32-11-15-35(65-5)16-12-32)18-22-45(63)54-24-8-6-7-10-44(62)55-25-9-26-60-27-23-41-46(48(60)64)37-17-21-43(57-47(37)59(41)4)56-33-13-19-38(50)39(51)28-33/h11-17,19-21,28-29H,6-10,18,22-27H2,1-5H3,(H2-,54,55,56,57,62,63)/p+1
InChIKeyUPHNWYDHOWENPF-UHFFFAOYSA-O
MW893.82 g/mol
LogP8.28
Rot. Bonds19

About N-[3-[11-(3,4-difluoroanilino)-8-methyl-3-oxo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-4-yl]propyl]-6-[3-[5-[[1-difluoroboranyl-5-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-1,2,4-trimethylpyrrol-1-ium-3-yl]propanoylamino]hexanamide

N-[3-[11-(3,4-difluoroanilino)-8-methyl-3-oxo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-4-yl]propyl]-6-[3-[5-[[1-difluoroboranyl-5-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-1,2,4-trimethylpyrrol-1-ium-3-yl]propanoylamino]hexanamide (PubChem CID 123206257) has the molecular formula C48H54BF4N8O4+ and a molecular weight of 893.82 g/mol. Its IUPAC name is N-[3-[11-(3,4-difluoroanilino)-8-methyl-3-oxo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-4-yl]propyl]-6-[3-[5-[[1-difluoroboranyl-5-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-1,2,4-trimethylpyrrol-1-ium-3-yl]propanoylamino]hexanamide.

Molecular Properties

Compound NameN-[3-[11-(3,4-difluoroanilino)-8-methyl-3-oxo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-4-yl]propyl]-6-[3-[5-[[1-difluoroboranyl-5-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-1,2,4-trimethylpyrrol-1-ium-3-yl]propanoylamino]hexanamide
PubChem CID123206257
Molecular FormulaC48H54BF4N8O4+
Molecular Weight893.82 g/mol
Exact Mass893.43
IUPAC NameN-[3-[11-(3,4-difluoroanilino)-8-methyl-3-oxo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-4-yl]propyl]-6-[3-[5-[[1-difluoroboranyl-5-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-1,2,4-trimethylpyrrol-1-ium-3-yl]propanoylamino]hexanamide
SMILESCOc1ccc(-c2ccc(C=C3C(C)=C(CCC(=O)NCCCCCC(=O)NCCCN4CCc5c(c6ccc(Nc7ccc(F)c(F)c7)nc6n5C)C4=O)C(C)=[N+]3C)n2B(F)F)cc1
InChIInChI=1S/C48H53BF4N8O4/c1-30-36(31(2)58(3)42(30)29-34-14-20-40(61(34)49(52)53)32-11-15-35(65-5)16-12-32)18-22-45(63)54-24-8-6-7-10-44(62)55-25-9-26-60-27-23-41-46(48(60)64)37-17-21-43(57-47(37)59(41)4)56-33-13-19-38(50)39(51)28-33/h11-17,19-21,28-29H,6-10,18,22-27H2,1-5H3,(H2-,54,55,56,57,62,63)/p+1
InChIKeyUPHNWYDHOWENPF-UHFFFAOYSA-O
XLogP8.28
TPSA125.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.82
LogP ≤ 58.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[3-[11-(3,4-difluoroanilino)-8-methyl-3-oxo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-4-yl]propyl]-6-[3-[5-[[1-difluoroboranyl-5-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-1,2,4-trimethylpyrrol-1-ium-3-yl]propanoylamino]hexanamide with MolForge

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Related Compounds

[2-(3-Fluoro-2-methyl-benzyl)-5-methoxy-1-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-piperazin-1-yl-methanone
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US9796708, Example 456
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2-(1-(4-Amino-6-(2-fluoroacetyl)-5-(p-tolyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-5,16,23-trioxo-4,9,12-trioxa-6,15,22-triazapentacosan-25-yl)-5,5-difluoro-7-(4-methoxyphenyl)-1,3-dimethyl-5H-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinin-4-ium-5-uide
CID 56840679
4-(4-methoxyphenyl)-N-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indolizine-5-carboxamide
CID 97442208
1-benzyl-N-[(3,4-difluorophenyl)methyl]-2-propan-2-yl-6-propan-2-yloxypyrrolo[2,3-b]pyridine-3-carboxamide
CID 44539911
6-[3-[2,2-difluoro-12-(4-methoxyphenyl)-4,6-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]propanoylamino]-N-[2-[3-(4-fluoroanilino)-2-(4-fluorophenyl)-8,8-dimethyl-5,6-dihydroimidazo[1,2-a]pyrazin-7-yl]-2-oxoethyl]hexanamide
CID 89866549
N-[(S)-[4-(fluoromethoxy)phenyl]-(3-fluoro-2-pyridinyl)methyl]imidazo[1,2-a]pyridine-6-carboxamide
CID 90124762
11-[3-(2-Fluoroethoxy)anilino]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-3-one
CID 118262505
11-[4-(2-Fluoroethoxy)anilino]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one
CID 118262575
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CID 118262577
11-(4-Fluoro-3-methoxyanilino)-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one
CID 118262579
11-[3-(2-Fluoroethoxy)anilino]-4,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-3-one
CID 118262586

Frequently Asked Questions

What is the IUPAC name of N-[3-[11-(3,4-difluoroanilino)-8-methyl-3-oxo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-4-yl]propyl]-6-[3-[5-[[1-difluoroboranyl-5-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-1,2,4-trimethylpyrrol-1-ium-3-yl]propanoylamino]hexanamide?
The IUPAC name of N-[3-[11-(3,4-difluoroanilino)-8-methyl-3-oxo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-4-yl]propyl]-6-[3-[5-[[1-difluoroboranyl-5-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-1,2,4-trimethylpyrrol-1-ium-3-yl]propanoylamino]hexanamide (CID 123206257) is N-[3-[11-(3,4-difluoroanilino)-8-methyl-3-oxo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-4-yl]propyl]-6-[3-[5-[[1-difluoroboranyl-5-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-1,2,4-trimethylpyrrol-1-ium-3-yl]propanoylamino]hexanamide.
What is the SMILES notation for N-[3-[11-(3,4-difluoroanilino)-8-methyl-3-oxo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-4-yl]propyl]-6-[3-[5-[[1-difluoroboranyl-5-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-1,2,4-trimethylpyrrol-1-ium-3-yl]propanoylamino]hexanamide?
The canonical SMILES for N-[3-[11-(3,4-difluoroanilino)-8-methyl-3-oxo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-4-yl]propyl]-6-[3-[5-[[1-difluoroboranyl-5-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-1,2,4-trimethylpyrrol-1-ium-3-yl]propanoylamino]hexanamide is COc1ccc(-c2ccc(C=C3C(C)=C(CCC(=O)NCCCCCC(=O)NCCCN4CCc5c(c6ccc(Nc7ccc(F)c(F)c7)nc6n5C)C4=O)C(C)=[N+]3C)n2B(F)F)cc1.
What is the InChIKey of N-[3-[11-(3,4-difluoroanilino)-8-methyl-3-oxo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-4-yl]propyl]-6-[3-[5-[[1-difluoroboranyl-5-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-1,2,4-trimethylpyrrol-1-ium-3-yl]propanoylamino]hexanamide?
The InChIKey is UPHNWYDHOWENPF-UHFFFAOYSA-O. The full InChI is InChI=1S/C48H53BF4N8O4/c1-30-36(31(2)58(3)42(30)29-34-14-20-40(61(34)49(52)53)32-11-15-35(65-5)16-12-32)18-22-45(63)54-24-8-6-7-10-44(62)55-25-9-26-60-27-23-41-46(48(60)64)37-17-21-43(57-47(37)59(41)4)56-33-13-19-38(50)39(51)28-33/h11-17,19-21,28-29H,6-10,18,22-27H2,1-5H3,(H2-,54,55,56,57,62,63)/p+1.
What are the key properties of N-[3-[11-(3,4-difluoroanilino)-8-methyl-3-oxo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-4-yl]propyl]-6-[3-[5-[[1-difluoroboranyl-5-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-1,2,4-trimethylpyrrol-1-ium-3-yl]propanoylamino]hexanamide?
N-[3-[11-(3,4-difluoroanilino)-8-methyl-3-oxo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-4-yl]propyl]-6-[3-[5-[[1-difluoroboranyl-5-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-1,2,4-trimethylpyrrol-1-ium-3-yl]propanoylamino]hexanamide has a molecular weight of 893.82 g/mol, XLogP of 8.28, 19 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[11-(3,4-difluoroanilino)-8-methyl-3-oxo-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-4-yl]propyl]-6-[3-[5-[[1-difluoroboranyl-5-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-1,2,4-trimethylpyrrol-1-ium-3-yl]propanoylamino]hexanamide is sourced from PubChem (CID 123206257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).