3-(1H-benzimidazol-2-yl)-6-(1,3-benzoxazol-2-yl)-7-(1H-indol-2-yl)-4-isoquinolin-1-yl-5-quinolin-2-yl-1,2-benzoxazole

C47H27N7O2 — CID 141152939

IUPAC3-(1H-benzimidazol-2-yl)-6-(1,3-benzoxazol-2-yl)-7-(1H-indol-2-yl)-4-isoquinolin-1-yl-5-quinolin-2-yl-1,2-benzoxazole
SMILESc1ccc2nc(-c3c(-c4nc5ccccc5o4)c(-c4cc5ccccc5[nH]4)c4onc(-c5nc6ccccc6[nH]5)c4c3-c3nccc4ccccc34)ccc2c1
InChIInChI=1S/C47H27N7O2/c1-4-14-29-26(11-1)23-24-48-43(29)40-38(35-22-21-27-12-2-5-15-30(27)49-35)41(47-53-34-19-9-10-20-37(34)55-47)39(36-25-28-13-3-6-16-31(28)50-36)45-42(40)44(54-56-45)46-51-32-17-7-8-18-33(32)52-46/h1-25,50H,(H,51,52)
InChIKeyNYXRNTMHJQCKKR-UHFFFAOYSA-N
MW721.78 g/mol
LogP11.76
Rot. Bonds5

About 3-(1H-benzimidazol-2-yl)-6-(1,3-benzoxazol-2-yl)-7-(1H-indol-2-yl)-4-isoquinolin-1-yl-5-quinolin-2-yl-1,2-benzoxazole

3-(1H-benzimidazol-2-yl)-6-(1,3-benzoxazol-2-yl)-7-(1H-indol-2-yl)-4-isoquinolin-1-yl-5-quinolin-2-yl-1,2-benzoxazole (PubChem CID 141152939) has the molecular formula C47H27N7O2 and a molecular weight of 721.78 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-6-(1,3-benzoxazol-2-yl)-7-(1H-indol-2-yl)-4-isoquinolin-1-yl-5-quinolin-2-yl-1,2-benzoxazole.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-yl)-6-(1,3-benzoxazol-2-yl)-7-(1H-indol-2-yl)-4-isoquinolin-1-yl-5-quinolin-2-yl-1,2-benzoxazole
PubChem CID141152939
Molecular FormulaC47H27N7O2
Molecular Weight721.78 g/mol
Exact Mass721.22
IUPAC Name3-(1H-benzimidazol-2-yl)-6-(1,3-benzoxazol-2-yl)-7-(1H-indol-2-yl)-4-isoquinolin-1-yl-5-quinolin-2-yl-1,2-benzoxazole
SMILESc1ccc2nc(-c3c(-c4nc5ccccc5o4)c(-c4cc5ccccc5[nH]4)c4onc(-c5nc6ccccc6[nH]5)c4c3-c3nccc4ccccc34)ccc2c1
InChIInChI=1S/C47H27N7O2/c1-4-14-29-26(11-1)23-24-48-43(29)40-38(35-22-21-27-12-2-5-15-30(27)49-35)41(47-53-34-19-9-10-20-37(34)55-47)39(36-25-28-13-3-6-16-31(28)50-36)45-42(40)44(54-56-45)46-51-32-17-7-8-18-33(32)52-46/h1-25,50H,(H,51,52)
InChIKeyNYXRNTMHJQCKKR-UHFFFAOYSA-N
XLogP11.76
TPSA122.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.78
LogP ≤ 511.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-(1H-benzimidazol-2-yl)-6-(1,3-benzoxazol-2-yl)-7-(1H-indol-2-yl)-4-isoquinolin-1-yl-5-quinolin-2-yl-1,2-benzoxazole with MolForge

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Related Compounds

2,4-Ditert-butyl-6-[4-[3-tert-butyl-5-[8-(2,5-ditert-butyl-1,3-oxazol-4-yl)-7-(trifluoromethyl)-[1]benzofuro[2,3-c]pyridin-1-yl]benzene-6-id-1-yl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]phenol;platinum
CID 171746059
2-(9H-carbazol-1-yl)-1-phenyl-4-[9-pyridin-2-yl-6-(trifluoromethyl)carbazol-2-yl]-[1]benzofuro[2,3-e]benzimidazole
CID 176643309
1-[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidin-2-yl]-2-[4-[5-[2-[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]phenyl]ethanone
CID 58384702
2-[[2-[4-(3,4-Dimethylphenyl)phenyl]imidazo[4,5-c]pyridin-5-yl]methyl]-1,3-benzoxazole;3-[[2-[4-(3,4-dimethylphenyl)phenyl]imidazo[4,5-c]pyridin-5-yl]methyl]-1,2-benzoxazole
CID 69499388
N-(1H-benzimidazol-2-ylmethyl)-N-[[4-(1,3-benzoxazol-2-yl)phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;N-(1H-benzimidazol-2-ylmethyl)-N-[[4-(1H-imidazol-2-yl)phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 87523383
15-[4-(1-Phenylbenzimidazol-2-yl)phenyl]-24-pyridin-2-yl-12-oxa-15-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(24),2(11),3,5,7,9,13,16,18,20,22-undecaene
CID 89702835
1-[6-dibenzofuran-1-yl-7-pyridin-2-yl-4-[3-[3-(4-quinoxalin-2-ylquinazolin-2-yl)-2H-isoindol-1-yl]-1-benzofuran-2-yl]-1H-benzimidazol-5-yl]-9H-carbazole
CID 91138482
2,4-Diphenyl-8-(15-phenyl-3,12,15-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-3-yl)-[1]benzofuro[2,3-d]pyrimidine
CID 118506441
2,4-Diphenyl-8-(3-phenyl-3,12,15-triazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaen-15-yl)-[1]benzofuro[2,3-d]pyrimidine
CID 118506459
3-(2,4-Diphenyl-[1]benzofuro[2,3-d]pyrimidin-8-yl)-15-oxa-3,12-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaene
CID 118506501
15-(2,4-Diphenyl-[1]benzofuro[2,3-d]pyrimidin-8-yl)-3-oxa-12,15-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaene
CID 118506513
8-[9-(4,6-Diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-[1]benzofuro[2,3-b]pyrazine
CID 118507726

Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-yl)-6-(1,3-benzoxazol-2-yl)-7-(1H-indol-2-yl)-4-isoquinolin-1-yl-5-quinolin-2-yl-1,2-benzoxazole?
The IUPAC name of 3-(1H-benzimidazol-2-yl)-6-(1,3-benzoxazol-2-yl)-7-(1H-indol-2-yl)-4-isoquinolin-1-yl-5-quinolin-2-yl-1,2-benzoxazole (CID 141152939) is 3-(1H-benzimidazol-2-yl)-6-(1,3-benzoxazol-2-yl)-7-(1H-indol-2-yl)-4-isoquinolin-1-yl-5-quinolin-2-yl-1,2-benzoxazole.
What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-6-(1,3-benzoxazol-2-yl)-7-(1H-indol-2-yl)-4-isoquinolin-1-yl-5-quinolin-2-yl-1,2-benzoxazole?
The canonical SMILES for 3-(1H-benzimidazol-2-yl)-6-(1,3-benzoxazol-2-yl)-7-(1H-indol-2-yl)-4-isoquinolin-1-yl-5-quinolin-2-yl-1,2-benzoxazole is c1ccc2nc(-c3c(-c4nc5ccccc5o4)c(-c4cc5ccccc5[nH]4)c4onc(-c5nc6ccccc6[nH]5)c4c3-c3nccc4ccccc34)ccc2c1.
What is the InChIKey of 3-(1H-benzimidazol-2-yl)-6-(1,3-benzoxazol-2-yl)-7-(1H-indol-2-yl)-4-isoquinolin-1-yl-5-quinolin-2-yl-1,2-benzoxazole?
The InChIKey is NYXRNTMHJQCKKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H27N7O2/c1-4-14-29-26(11-1)23-24-48-43(29)40-38(35-22-21-27-12-2-5-15-30(27)49-35)41(47-53-34-19-9-10-20-37(34)55-47)39(36-25-28-13-3-6-16-31(28)50-36)45-42(40)44(54-56-45)46-51-32-17-7-8-18-33(32)52-46/h1-25,50H,(H,51,52).
What are the key properties of 3-(1H-benzimidazol-2-yl)-6-(1,3-benzoxazol-2-yl)-7-(1H-indol-2-yl)-4-isoquinolin-1-yl-5-quinolin-2-yl-1,2-benzoxazole?
3-(1H-benzimidazol-2-yl)-6-(1,3-benzoxazol-2-yl)-7-(1H-indol-2-yl)-4-isoquinolin-1-yl-5-quinolin-2-yl-1,2-benzoxazole has a molecular weight of 721.78 g/mol, XLogP of 11.76, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-yl)-6-(1,3-benzoxazol-2-yl)-7-(1H-indol-2-yl)-4-isoquinolin-1-yl-5-quinolin-2-yl-1,2-benzoxazole is sourced from PubChem (CID 141152939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).