2-[7-(1H-benzimidazol-2-yl)-5-(1H-benzotriazol-4-yl)-2-isoquinolin-1-yl-4-quinolin-2-ylquinazolin-6-yl]-1,3-benzoxazole

C46H26N10O — CID 141054510

IUPAC2-[7-(1H-benzimidazol-2-yl)-5-(1H-benzotriazol-4-yl)-2-isoquinolin-1-yl-4-quinolin-2-ylquinazolin-6-yl]-1,3-benzoxazole
SMILESc1ccc2nc(-c3nc(-c4nccc5ccccc45)nc4cc(-c5nc6ccccc6[nH]5)c(-c5nc6ccccc6o5)c(-c5cccc6[nH]nnc56)c34)ccc2c1
InChIInChI=1S/C46H26N10O/c1-3-12-27-25(10-1)22-23-47-42(27)45-51-36-24-29(44-49-31-15-5-6-16-32(31)50-44)39(46-52-33-17-7-8-19-37(33)57-46)38(28-13-9-18-35-41(28)55-56-54-35)40(36)43(53-45)34-21-20-26-11-2-4-14-30(26)48-34/h1-24H,(H,49,50)(H,54,55,56)
InChIKeyRFZSUXYKBJVKGQ-UHFFFAOYSA-N
MW734.78 g/mol
LogP10.35
Rot. Bonds5

About 2-[7-(1H-benzimidazol-2-yl)-5-(1H-benzotriazol-4-yl)-2-isoquinolin-1-yl-4-quinolin-2-ylquinazolin-6-yl]-1,3-benzoxazole

2-[7-(1H-benzimidazol-2-yl)-5-(1H-benzotriazol-4-yl)-2-isoquinolin-1-yl-4-quinolin-2-ylquinazolin-6-yl]-1,3-benzoxazole (PubChem CID 141054510) has the molecular formula C46H26N10O and a molecular weight of 734.78 g/mol. Its IUPAC name is 2-[7-(1H-benzimidazol-2-yl)-5-(1H-benzotriazol-4-yl)-2-isoquinolin-1-yl-4-quinolin-2-ylquinazolin-6-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[7-(1H-benzimidazol-2-yl)-5-(1H-benzotriazol-4-yl)-2-isoquinolin-1-yl-4-quinolin-2-ylquinazolin-6-yl]-1,3-benzoxazole
PubChem CID141054510
Molecular FormulaC46H26N10O
Molecular Weight734.78 g/mol
Exact Mass734.23
IUPAC Name2-[7-(1H-benzimidazol-2-yl)-5-(1H-benzotriazol-4-yl)-2-isoquinolin-1-yl-4-quinolin-2-ylquinazolin-6-yl]-1,3-benzoxazole
SMILESc1ccc2nc(-c3nc(-c4nccc5ccccc45)nc4cc(-c5nc6ccccc6[nH]5)c(-c5nc6ccccc6o5)c(-c5cccc6[nH]nnc56)c34)ccc2c1
InChIInChI=1S/C46H26N10O/c1-3-12-27-25(10-1)22-23-47-42(27)45-51-36-24-29(44-49-31-15-5-6-16-32(31)50-44)39(46-52-33-17-7-8-19-37(33)57-46)38(28-13-9-18-35-41(28)55-56-54-35)40(36)43(53-45)34-21-20-26-11-2-4-14-30(26)48-34/h1-24H,(H,49,50)(H,54,55,56)
InChIKeyRFZSUXYKBJVKGQ-UHFFFAOYSA-N
XLogP10.35
TPSA147.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.78
LogP ≤ 510.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[7-(1H-benzimidazol-2-yl)-5-(1H-benzotriazol-4-yl)-2-isoquinolin-1-yl-4-quinolin-2-ylquinazolin-6-yl]-1,3-benzoxazole with MolForge

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Related Compounds

US10022387, Example 12
CID 122447522
4-(1,3-benzoxazol-2-yl)-3-phenyl-N-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methyl]aniline
CID 44158368
US10596184, Example 54
CID 122447475
US10022387, Example 49
CID 122447476
US10022387, Example 53
CID 122447482
US10022387, Example 57
CID 122447538
US10022387, Example 48
CID 122447575
N-[2-[2-(1,3-benzoxazol-2-yl)-1H-indol-6-yl]pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-amine
CID 165414582
5-(4-(1-Phenyl-1H-benzo[d]imidazol-2-yl)phenyl)-2-(quinolin-6-yl)benzo[d]oxazole
CID 90257208
2-[3-[3-[[2-(Difluoromethyl)-7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-[(3-methylidenepyrrolidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile
CID 139551461
4-[4-[3,5-Bis[4-(trifluoromethoxy)phenyl]phenyl]phenyl]-2,5,6-trimethylpyrimidine;2,4,5-trimethyl-6-[3-(5-methyl-2-pyridinyl)-5-phenanthren-9-ylphenyl]pyrimidine;5-[4-(2,5,6-trimethylpyrimidin-4-yl)phenyl]-1,10-phenanthroline;2-[4-[4-(2,5,6-trimethylpyrimidin-4-yl)phenyl]phenyl]-1,3-benzoxazole
CID 157544793
2-[3-[3-[[2-(Difluoromethyl)-7-(pyrrolidin-1-ylmethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile
CID 168189135

Frequently Asked Questions

What is the IUPAC name of 2-[7-(1H-benzimidazol-2-yl)-5-(1H-benzotriazol-4-yl)-2-isoquinolin-1-yl-4-quinolin-2-ylquinazolin-6-yl]-1,3-benzoxazole?
The IUPAC name of 2-[7-(1H-benzimidazol-2-yl)-5-(1H-benzotriazol-4-yl)-2-isoquinolin-1-yl-4-quinolin-2-ylquinazolin-6-yl]-1,3-benzoxazole (CID 141054510) is 2-[7-(1H-benzimidazol-2-yl)-5-(1H-benzotriazol-4-yl)-2-isoquinolin-1-yl-4-quinolin-2-ylquinazolin-6-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[7-(1H-benzimidazol-2-yl)-5-(1H-benzotriazol-4-yl)-2-isoquinolin-1-yl-4-quinolin-2-ylquinazolin-6-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[7-(1H-benzimidazol-2-yl)-5-(1H-benzotriazol-4-yl)-2-isoquinolin-1-yl-4-quinolin-2-ylquinazolin-6-yl]-1,3-benzoxazole is c1ccc2nc(-c3nc(-c4nccc5ccccc45)nc4cc(-c5nc6ccccc6[nH]5)c(-c5nc6ccccc6o5)c(-c5cccc6[nH]nnc56)c34)ccc2c1.
What is the InChIKey of 2-[7-(1H-benzimidazol-2-yl)-5-(1H-benzotriazol-4-yl)-2-isoquinolin-1-yl-4-quinolin-2-ylquinazolin-6-yl]-1,3-benzoxazole?
The InChIKey is RFZSUXYKBJVKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26N10O/c1-3-12-27-25(10-1)22-23-47-42(27)45-51-36-24-29(44-49-31-15-5-6-16-32(31)50-44)39(46-52-33-17-7-8-19-37(33)57-46)38(28-13-9-18-35-41(28)55-56-54-35)40(36)43(53-45)34-21-20-26-11-2-4-14-30(26)48-34/h1-24H,(H,49,50)(H,54,55,56).
What are the key properties of 2-[7-(1H-benzimidazol-2-yl)-5-(1H-benzotriazol-4-yl)-2-isoquinolin-1-yl-4-quinolin-2-ylquinazolin-6-yl]-1,3-benzoxazole?
2-[7-(1H-benzimidazol-2-yl)-5-(1H-benzotriazol-4-yl)-2-isoquinolin-1-yl-4-quinolin-2-ylquinazolin-6-yl]-1,3-benzoxazole has a molecular weight of 734.78 g/mol, XLogP of 10.35, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(1H-benzimidazol-2-yl)-5-(1H-benzotriazol-4-yl)-2-isoquinolin-1-yl-4-quinolin-2-ylquinazolin-6-yl]-1,3-benzoxazole is sourced from PubChem (CID 141054510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).