2-[6-(3H-benzo[e]indazol-1-yl)-5-(oxadiazol-4-yl)-2-(1,3-oxazol-2-yl)-[1,3]oxazolo[5,4-b]pyridin-7-yl]benzo[e][1,3]benzoxazole

C33H16N8O4 — CID 141190427

IUPAC2-[6-(3H-benzo[e]indazol-1-yl)-5-(oxadiazol-4-yl)-2-(1,3-oxazol-2-yl)-[1,3]oxazolo[5,4-b]pyridin-7-yl]benzo[e][1,3]benzoxazole
SMILESc1ccc2c(c1)ccc1oc(-c3c(-c4n[nH]c5ccc6ccccc6c45)c(-c4conn4)nc4oc(-c5ncco5)nc34)nc12
InChIInChI=1S/C33H16N8O4/c1-3-7-18-16(5-1)9-11-20-23(18)28(40-38-20)24-25(30-35-26-19-8-4-2-6-17(19)10-12-22(26)44-30)29-31(36-27(24)21-15-43-41-39-21)45-33(37-29)32-34-13-14-42-32/h1-15H,(H,38,40)
InChIKeyBNLGQBDMLFZVEY-UHFFFAOYSA-N
MW588.54 g/mol
LogP7.59
Rot. Bonds4

About 2-[6-(3H-benzo[e]indazol-1-yl)-5-(oxadiazol-4-yl)-2-(1,3-oxazol-2-yl)-[1,3]oxazolo[5,4-b]pyridin-7-yl]benzo[e][1,3]benzoxazole

2-[6-(3H-benzo[e]indazol-1-yl)-5-(oxadiazol-4-yl)-2-(1,3-oxazol-2-yl)-[1,3]oxazolo[5,4-b]pyridin-7-yl]benzo[e][1,3]benzoxazole (PubChem CID 141190427) has the molecular formula C33H16N8O4 and a molecular weight of 588.54 g/mol. Its IUPAC name is 2-[6-(3H-benzo[e]indazol-1-yl)-5-(oxadiazol-4-yl)-2-(1,3-oxazol-2-yl)-[1,3]oxazolo[5,4-b]pyridin-7-yl]benzo[e][1,3]benzoxazole.

Molecular Properties

Compound Name2-[6-(3H-benzo[e]indazol-1-yl)-5-(oxadiazol-4-yl)-2-(1,3-oxazol-2-yl)-[1,3]oxazolo[5,4-b]pyridin-7-yl]benzo[e][1,3]benzoxazole
PubChem CID141190427
Molecular FormulaC33H16N8O4
Molecular Weight588.54 g/mol
Exact Mass588.13
IUPAC Name2-[6-(3H-benzo[e]indazol-1-yl)-5-(oxadiazol-4-yl)-2-(1,3-oxazol-2-yl)-[1,3]oxazolo[5,4-b]pyridin-7-yl]benzo[e][1,3]benzoxazole
SMILESc1ccc2c(c1)ccc1oc(-c3c(-c4n[nH]c5ccc6ccccc6c45)c(-c4conn4)nc4oc(-c5ncco5)nc34)nc12
InChIInChI=1S/C33H16N8O4/c1-3-7-18-16(5-1)9-11-20-23(18)28(40-38-20)24-25(30-35-26-19-8-4-2-6-17(19)10-12-22(26)44-30)29-31(36-27(24)21-15-43-41-39-21)45-33(37-29)32-34-13-14-42-32/h1-15H,(H,38,40)
InChIKeyBNLGQBDMLFZVEY-UHFFFAOYSA-N
XLogP7.59
TPSA158.58 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500588.54
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2-[6-(3H-benzo[e]indazol-1-yl)-5-(oxadiazol-4-yl)-2-(1,3-oxazol-2-yl)-[1,3]oxazolo[5,4-b]pyridin-7-yl]benzo[e][1,3]benzoxazole with MolForge

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Related Compounds

2-[2-(1,3-oxazol-2-yl)-4-piperazin-1-yl-6-(1H-pyrazol-5-yl)-3-(1H-pyrrol-2-yl)-5-(2H-triazol-4-yl)phenyl]-1,3-benzoxazole
CID 140970769
3-[4-(1H-indol-2-yl)-3-(1H-pyrazol-3-yl)-1-quinolin-2-ylisoquinolin-5-yl]-5-(1,3-oxazol-2-yl)-1,2-oxazole
CID 141034243
2-(1H-indazol-3-yl)-5-isoquinolin-1-yl-2-(1,2-oxazol-3-yl)-4-(1,3-oxazol-2-yl)-7-pyridin-2-yl-6-quinolin-2-yl-3H-1,3-benzoxazole
CID 141156737
4-(1H-indazol-3-yl)-2-(1,3-oxazol-2-yl)-5-pyrazolo[1,5-a]pyridin-2-yl-6-(1H-pyrazol-3-yl)-7-pyridin-2-yl-1,3-benzoxazole
CID 141223561
4-(1H-indazol-3-yl)-2-(1,3-oxazol-2-yl)-5-(1H-pyrazol-5-yl)-1,3-benzoxazole
CID 141415648
N-[3-(4-acetylphenyl)-1H-indazol-5-yl]-2-(3,4-dimethoxyphenyl)acetamide;N-[3-(4-acetylphenyl)-1H-indazol-5-yl]-2-pyridin-2-ylacetamide;N-[3-(1-benzofuran-2-yl)-1H-indazol-5-yl]furan-2-carboxamide;N-[3-(1-benzofuran-2-yl)-1H-indazol-5-yl]-2-hydroxy-2-phenylacetamide;N-(3-naphthalen-2-yl-1H-indazol-5-yl)-4-oxopentanamide
CID 158203670

Frequently Asked Questions

What is the IUPAC name of 2-[6-(3H-benzo[e]indazol-1-yl)-5-(oxadiazol-4-yl)-2-(1,3-oxazol-2-yl)-[1,3]oxazolo[5,4-b]pyridin-7-yl]benzo[e][1,3]benzoxazole?
The IUPAC name of 2-[6-(3H-benzo[e]indazol-1-yl)-5-(oxadiazol-4-yl)-2-(1,3-oxazol-2-yl)-[1,3]oxazolo[5,4-b]pyridin-7-yl]benzo[e][1,3]benzoxazole (CID 141190427) is 2-[6-(3H-benzo[e]indazol-1-yl)-5-(oxadiazol-4-yl)-2-(1,3-oxazol-2-yl)-[1,3]oxazolo[5,4-b]pyridin-7-yl]benzo[e][1,3]benzoxazole.
What is the SMILES notation for 2-[6-(3H-benzo[e]indazol-1-yl)-5-(oxadiazol-4-yl)-2-(1,3-oxazol-2-yl)-[1,3]oxazolo[5,4-b]pyridin-7-yl]benzo[e][1,3]benzoxazole?
The canonical SMILES for 2-[6-(3H-benzo[e]indazol-1-yl)-5-(oxadiazol-4-yl)-2-(1,3-oxazol-2-yl)-[1,3]oxazolo[5,4-b]pyridin-7-yl]benzo[e][1,3]benzoxazole is c1ccc2c(c1)ccc1oc(-c3c(-c4n[nH]c5ccc6ccccc6c45)c(-c4conn4)nc4oc(-c5ncco5)nc34)nc12.
What is the InChIKey of 2-[6-(3H-benzo[e]indazol-1-yl)-5-(oxadiazol-4-yl)-2-(1,3-oxazol-2-yl)-[1,3]oxazolo[5,4-b]pyridin-7-yl]benzo[e][1,3]benzoxazole?
The InChIKey is BNLGQBDMLFZVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H16N8O4/c1-3-7-18-16(5-1)9-11-20-23(18)28(40-38-20)24-25(30-35-26-19-8-4-2-6-17(19)10-12-22(26)44-30)29-31(36-27(24)21-15-43-41-39-21)45-33(37-29)32-34-13-14-42-32/h1-15H,(H,38,40).
What are the key properties of 2-[6-(3H-benzo[e]indazol-1-yl)-5-(oxadiazol-4-yl)-2-(1,3-oxazol-2-yl)-[1,3]oxazolo[5,4-b]pyridin-7-yl]benzo[e][1,3]benzoxazole?
2-[6-(3H-benzo[e]indazol-1-yl)-5-(oxadiazol-4-yl)-2-(1,3-oxazol-2-yl)-[1,3]oxazolo[5,4-b]pyridin-7-yl]benzo[e][1,3]benzoxazole has a molecular weight of 588.54 g/mol, XLogP of 7.59, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3H-benzo[e]indazol-1-yl)-5-(oxadiazol-4-yl)-2-(1,3-oxazol-2-yl)-[1,3]oxazolo[5,4-b]pyridin-7-yl]benzo[e][1,3]benzoxazole is sourced from PubChem (CID 141190427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).