1,2-benzoxazol-3-amine;1-cyclopropylindazole;2-methylbenzotriazole;1-methyl-2H-indazol-3-one;3-methyl-2H-pyrazolo[3,4-b]pyridine;6-methylquinazoline;1-pyridin-2-ylpropan-1-one

C56H55N15O3 — CID 158016537

IUPAC1,2-benzoxazol-3-amine;1-cyclopropylindazole;2-methylbenzotriazole;1-methyl-2H-indazol-3-one;3-methyl-2H-pyrazolo[3,4-b]pyridine;6-methylquinazoline;1-pyridin-2-ylpropan-1-one
SMILESCCC(=O)c1ccccn1.Cc1[nH]nc2ncccc12.Cc1ccc2ncncc2c1.Cn1[nH]c(=O)c2ccccc21.Cn1nc2ccccc2n1.Nc1noc2ccccc12.c1ccc2c(c1)cnn2C1CC1
InChIInChI=1S/C10H10N2.C9H8N2.C8H8N2O.C8H9NO.2C7H7N3.C7H6N2O/c1-2-4-10-8(3-1)7-11-12(10)9-5-6-9;1-7-2-3-9-8(4-7)5-10-6-11-9;1-10-7-5-3-2-4-6(7)8(11)9-10;1-2-8(10)7-5-3-4-6-9-7;1-10-8-6-4-2-3-5-7(6)9-10;1-5-6-3-2-4-8-7(6)10-9-5;8-7-5-3-1-2-4-6(5)10-9-7/h1-4,7,9H,5-6H2;2-6H,1H3;2-5H,1H3,(H,9,11);3-6H,2H2,1H3;2-5H,1H3;2-4H,1H3,(H,8,9,10);1-4H,(H2,8,9)
InChIKeyFFNQAAFRPBEUAJ-UHFFFAOYSA-N
MW986.16 g/mol
LogP10.49
Rot. Bonds3

About 1,2-benzoxazol-3-amine;1-cyclopropylindazole;2-methylbenzotriazole;1-methyl-2H-indazol-3-one;3-methyl-2H-pyrazolo[3,4-b]pyridine;6-methylquinazoline;1-pyridin-2-ylpropan-1-one

1,2-benzoxazol-3-amine;1-cyclopropylindazole;2-methylbenzotriazole;1-methyl-2H-indazol-3-one;3-methyl-2H-pyrazolo[3,4-b]pyridine;6-methylquinazoline;1-pyridin-2-ylpropan-1-one (PubChem CID 158016537) has the molecular formula C56H55N15O3 and a molecular weight of 986.16 g/mol. Its IUPAC name is 1,2-benzoxazol-3-amine;1-cyclopropylindazole;2-methylbenzotriazole;1-methyl-2H-indazol-3-one;3-methyl-2H-pyrazolo[3,4-b]pyridine;6-methylquinazoline;1-pyridin-2-ylpropan-1-one.

Molecular Properties

Compound Name1,2-benzoxazol-3-amine;1-cyclopropylindazole;2-methylbenzotriazole;1-methyl-2H-indazol-3-one;3-methyl-2H-pyrazolo[3,4-b]pyridine;6-methylquinazoline;1-pyridin-2-ylpropan-1-one
PubChem CID158016537
Molecular FormulaC56H55N15O3
Molecular Weight986.16 g/mol
Exact Mass985.46
IUPAC Name1,2-benzoxazol-3-amine;1-cyclopropylindazole;2-methylbenzotriazole;1-methyl-2H-indazol-3-one;3-methyl-2H-pyrazolo[3,4-b]pyridine;6-methylquinazoline;1-pyridin-2-ylpropan-1-one
SMILESCCC(=O)c1ccccn1.Cc1[nH]nc2ncccc12.Cc1ccc2ncncc2c1.Cn1[nH]c(=O)c2ccccc21.Cn1nc2ccccc2n1.Nc1noc2ccccc12.c1ccc2c(c1)cnn2C1CC1
InChIInChI=1S/C10H10N2.C9H8N2.C8H8N2O.C8H9NO.2C7H7N3.C7H6N2O/c1-2-4-10-8(3-1)7-11-12(10)9-5-6-9;1-7-2-3-9-8(4-7)5-10-6-11-9;1-10-7-5-3-2-4-6(7)8(11)9-10;1-2-8(10)7-5-3-4-6-9-7;1-10-8-6-4-2-3-5-7(6)9-10;1-5-6-3-2-4-8-7(6)10-9-5;8-7-5-3-1-2-4-6(5)10-9-7/h1-4,7,9H,5-6H2;2-6H,1H3;2-5H,1H3,(H,9,11);3-6H,2H2,1H3;2-5H,1H3;2-4H,1H3,(H,8,9,10);1-4H,(H2,8,9)
InChIKeyFFNQAAFRPBEUAJ-UHFFFAOYSA-N
XLogP10.49
TPSA235.68 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds3
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500986.16
LogP ≤ 510.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Analyze 1,2-benzoxazol-3-amine;1-cyclopropylindazole;2-methylbenzotriazole;1-methyl-2H-indazol-3-one;3-methyl-2H-pyrazolo[3,4-b]pyridine;6-methylquinazoline;1-pyridin-2-ylpropan-1-one with MolForge

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Related Compounds

4-[2-(2,2-difluorocyclopropyl)-7-(3,5-dimethyl-1H-pyrazol-4-yl)-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole;4-[2-(difluoromethyl)-7-(3,5-dimethyl-1H-pyrazol-4-yl)-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4-[7-(6-methylquinolin-5-yl)-3H-benzimidazol-5-yl]-1,2-oxazole;4-[7-(1,4-dimethylpyrazol-5-yl)-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
CID 158143448
7-[2-(2H-benzotriazol-5-yl)ethynyl]-6-methyl-3-[[3-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-1,2-benzoxazole;7-(2-imidazo[1,5-a]pyridin-6-ylethynyl)-6-methyl-3-[[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazole;6-methyl-3-[[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-7-[2-(1H-pyrazolo[3,4-c]pyridin-5-yl)ethynyl]-1,2-benzoxazole;6-methyl-3-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-7-[2-(tetrazolo[1,5-a]pyridin-6-yl)ethynyl]-1,2-benzoxazole
CID 159047536
3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-indazol-2-ium-6-ylethynyl)-6-methyl-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-[2-(1H-pyrazolo[4,5-b]pyridin-5-yl)ethynyl]-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]-1,2-benzoxazole
CID 159297897
3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,5-a]pyridin-6-ylethynyl)-6-methyl-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-[2-(1H-pyrazolo[3,4-c]pyridin-5-yl)ethynyl]-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-[2-(tetrazolo[1,5-a]pyridin-6-yl)ethynyl]-1,2-benzoxazole
CID 159630690
3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-phenyl-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-[2-(1H-indazol-5-yl)ethynyl]-6-methyl-1,2-benzoxazole;7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-3-[(3-phenylphenyl)methyl]-1,2-benzoxazole
CID 161401904
2,1-benzoxazol-3-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;(6-cyclopropylimidazo[1,2-b]pyridazin-2-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;(6-methylimidazo[1,2-b]pyridazin-2-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;(6-methylpyridazin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;pyrazin-2-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;bis(1H-pyrazol-5-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone);(6-pyrrolidin-1-ylimidazo[1,2-b]pyridazin-2-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]-[6-(trifluoromethyl)pyridazin-3-yl]methanone
CID 161934779
3-[2-[(3,3-difluorocyclobutyl)amino]prop-2-enyl]-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine;3-[2-[(3,3-difluorocyclobutyl)amino]prop-2-enyl]-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-[1-(6-methylidene-1H-pyridin-3-yl)ethyl]-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine
CID 162010866
5-fluoro-N-[[2-fluoro-4-[2-[1-[[7-[3-fluoro-4-[[(5-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)amino]methyl]phenyl]-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-5-yl]methyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2-benzoxazol-3-amine
CID 171803391
3-[4-(1H-benzimidazol-2-yl)-5-(1H-indazol-3-yl)-6-pyridin-2-yl-1-quinolin-2-yl-7-(1,2,3,4-tetrahydronaphthalen-1-yl)isoquinolin-3-yl]-1,2-benzoxazole
CID 141151178
(5S)-2-[3-(3-methyl-1,2-benzoxazol-5-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one
CID 154968089
3-(2,2-dimethylpropyl)-4-fluoro-N-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(2,2-dimethylpropyl)-4-fluoro-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine;3-(2,2-dimethylpropyl)-4-fluoro-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(1-fluoro-2,2-dimethylpropyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine;3-(1-fluoropentyl)-N-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1,2-benzoxazol-6-amine
CID 157064129
ethane;6-propan-2-yl-1,2-benzoxazol-3-amine;5-propan-2-yl-1H-indene;6-propan-2-yl-[1,2]oxazolo[4,5-b]pyridin-3-amine;(4-propan-2-ylphenyl)methanamine;5-(4-propan-2-ylphenyl)-1H-pyrazole;7-propan-2-ylquinazolin-4-amine
CID 157093777

Frequently Asked Questions

What is the IUPAC name of 1,2-benzoxazol-3-amine;1-cyclopropylindazole;2-methylbenzotriazole;1-methyl-2H-indazol-3-one;3-methyl-2H-pyrazolo[3,4-b]pyridine;6-methylquinazoline;1-pyridin-2-ylpropan-1-one?
The IUPAC name of 1,2-benzoxazol-3-amine;1-cyclopropylindazole;2-methylbenzotriazole;1-methyl-2H-indazol-3-one;3-methyl-2H-pyrazolo[3,4-b]pyridine;6-methylquinazoline;1-pyridin-2-ylpropan-1-one (CID 158016537) is 1,2-benzoxazol-3-amine;1-cyclopropylindazole;2-methylbenzotriazole;1-methyl-2H-indazol-3-one;3-methyl-2H-pyrazolo[3,4-b]pyridine;6-methylquinazoline;1-pyridin-2-ylpropan-1-one.
What is the SMILES notation for 1,2-benzoxazol-3-amine;1-cyclopropylindazole;2-methylbenzotriazole;1-methyl-2H-indazol-3-one;3-methyl-2H-pyrazolo[3,4-b]pyridine;6-methylquinazoline;1-pyridin-2-ylpropan-1-one?
The canonical SMILES for 1,2-benzoxazol-3-amine;1-cyclopropylindazole;2-methylbenzotriazole;1-methyl-2H-indazol-3-one;3-methyl-2H-pyrazolo[3,4-b]pyridine;6-methylquinazoline;1-pyridin-2-ylpropan-1-one is CCC(=O)c1ccccn1.Cc1[nH]nc2ncccc12.Cc1ccc2ncncc2c1.Cn1[nH]c(=O)c2ccccc21.Cn1nc2ccccc2n1.Nc1noc2ccccc12.c1ccc2c(c1)cnn2C1CC1.
What is the InChIKey of 1,2-benzoxazol-3-amine;1-cyclopropylindazole;2-methylbenzotriazole;1-methyl-2H-indazol-3-one;3-methyl-2H-pyrazolo[3,4-b]pyridine;6-methylquinazoline;1-pyridin-2-ylpropan-1-one?
The InChIKey is FFNQAAFRPBEUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2.C9H8N2.C8H8N2O.C8H9NO.2C7H7N3.C7H6N2O/c1-2-4-10-8(3-1)7-11-12(10)9-5-6-9;1-7-2-3-9-8(4-7)5-10-6-11-9;1-10-7-5-3-2-4-6(7)8(11)9-10;1-2-8(10)7-5-3-4-6-9-7;1-10-8-6-4-2-3-5-7(6)9-10;1-5-6-3-2-4-8-7(6)10-9-5;8-7-5-3-1-2-4-6(5)10-9-7/h1-4,7,9H,5-6H2;2-6H,1H3;2-5H,1H3,(H,9,11);3-6H,2H2,1H3;2-5H,1H3;2-4H,1H3,(H,8,9,10);1-4H,(H2,8,9).
What are the key properties of 1,2-benzoxazol-3-amine;1-cyclopropylindazole;2-methylbenzotriazole;1-methyl-2H-indazol-3-one;3-methyl-2H-pyrazolo[3,4-b]pyridine;6-methylquinazoline;1-pyridin-2-ylpropan-1-one?
1,2-benzoxazol-3-amine;1-cyclopropylindazole;2-methylbenzotriazole;1-methyl-2H-indazol-3-one;3-methyl-2H-pyrazolo[3,4-b]pyridine;6-methylquinazoline;1-pyridin-2-ylpropan-1-one has a molecular weight of 986.16 g/mol, XLogP of 10.49, 3 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-benzoxazol-3-amine;1-cyclopropylindazole;2-methylbenzotriazole;1-methyl-2H-indazol-3-one;3-methyl-2H-pyrazolo[3,4-b]pyridine;6-methylquinazoline;1-pyridin-2-ylpropan-1-one is sourced from PubChem (CID 158016537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).