1,2-benzoxazole;imidazo[1,5-a]pyridine;1H-indazole;indolizine;isoquinoline;1,7-naphthyridine;pyrazolo[1,5-a]pyridine;pyridine;quinazoline

C66H54N14O — CID 158040053

IUPAC1,2-benzoxazole;imidazo[1,5-a]pyridine;1H-indazole;indolizine;isoquinoline;1,7-naphthyridine;pyrazolo[1,5-a]pyridine;pyridine;quinazoline
SMILESc1ccc2[nH]ncc2c1.c1ccc2cnccc2c1.c1ccc2ncncc2c1.c1ccc2oncc2c1.c1ccn2cccc2c1.c1ccn2cncc2c1.c1ccn2nccc2c1.c1ccncc1.c1cnc2cnccc2c1
InChIInChI=1S/C9H7N.2C8H6N2.C8H7N.3C7H6N2.C7H5NO.C5H5N/c1-2-4-9-7-10-6-5-8(9)3-1;1-2-7-3-5-9-6-8(7)10-4-1;1-2-4-8-7(3-1)5-9-6-10-8;1-2-6-9-7-3-5-8(9)4-1;1-2-6-9-7(3-1)4-5-8-9;1-2-4-9-6-8-5-7(9)3-1;2*1-2-4-7-6(3-1)5-8-9-7;1-2-4-6-5-3-1/h1-7H;2*1-6H;1-7H;2*1-6H;1-5H,(H,8,9);1-5H;1-5H
InChIKeyFIFYCAVBUNGQJF-UHFFFAOYSA-N
MW1059.26 g/mol
LogP14.57
Rot. Bonds

About 1,2-benzoxazole;imidazo[1,5-a]pyridine;1H-indazole;indolizine;isoquinoline;1,7-naphthyridine;pyrazolo[1,5-a]pyridine;pyridine;quinazoline

1,2-benzoxazole;imidazo[1,5-a]pyridine;1H-indazole;indolizine;isoquinoline;1,7-naphthyridine;pyrazolo[1,5-a]pyridine;pyridine;quinazoline (PubChem CID 158040053) has the molecular formula C66H54N14O and a molecular weight of 1059.26 g/mol. Its IUPAC name is 1,2-benzoxazole;imidazo[1,5-a]pyridine;1H-indazole;indolizine;isoquinoline;1,7-naphthyridine;pyrazolo[1,5-a]pyridine;pyridine;quinazoline.

Molecular Properties

Compound Name1,2-benzoxazole;imidazo[1,5-a]pyridine;1H-indazole;indolizine;isoquinoline;1,7-naphthyridine;pyrazolo[1,5-a]pyridine;pyridine;quinazoline
PubChem CID158040053
Molecular FormulaC66H54N14O
Molecular Weight1059.26 g/mol
Exact Mass1058.46
IUPAC Name1,2-benzoxazole;imidazo[1,5-a]pyridine;1H-indazole;indolizine;isoquinoline;1,7-naphthyridine;pyrazolo[1,5-a]pyridine;pyridine;quinazoline
SMILESc1ccc2[nH]ncc2c1.c1ccc2cnccc2c1.c1ccc2ncncc2c1.c1ccc2oncc2c1.c1ccn2cccc2c1.c1ccn2cncc2c1.c1ccn2nccc2c1.c1ccncc1.c1cnc2cnccc2c1
InChIInChI=1S/C9H7N.2C8H6N2.C8H7N.3C7H6N2.C7H5NO.C5H5N/c1-2-4-9-7-10-6-5-8(9)3-1;1-2-7-3-5-9-6-8(7)10-4-1;1-2-4-8-7(3-1)5-9-6-10-8;1-2-6-9-7-3-5-8(9)4-1;1-2-6-9-7(3-1)4-5-8-9;1-2-4-9-6-8-5-7(9)3-1;2*1-2-4-7-6(3-1)5-8-9-7;1-2-4-6-5-3-1/h1-7H;2*1-6H;1-7H;2*1-6H;1-5H,(H,8,9);1-5H;1-5H
InChIKeyFIFYCAVBUNGQJF-UHFFFAOYSA-N
XLogP14.57
TPSA171.06 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001059.26
LogP ≤ 514.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze 1,2-benzoxazole;imidazo[1,5-a]pyridine;1H-indazole;indolizine;isoquinoline;1,7-naphthyridine;pyrazolo[1,5-a]pyridine;pyridine;quinazoline with MolForge

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Related Compounds

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
4-cyclohexyl-2-pyrazol-2-id-3-ylpyridine;4,5-dimethyl-2-[9-methyl-9-(trifluoromethyl)-2H-fluoren-2-id-1-yl]pyridine;1-(4,5-dimethyl-2-pyridinyl)-9-phenyl-2H-carbazol-2-ide;1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzene-6-id-1-yl]isoquinoline;3-[3,5-di(propan-2-yl)benzene-6-id-1-yl]-1,2-benzoxazole;tetrakis(iridium);3-(3H-isoquinolin-3-id-4-yl)-1,2-benzoxazole;3-phenyl-4,6-di(propan-2-yl)-1,2-benzoxazole;3-(5,6,7,8-tetrahydro-2H-naphthalen-2-id-1-yl)-1,2-benzoxazole
CID 161741019
N,N-dimethyl-3-[[6-methyl-7-(2-pyrazolo[1,5-c]pyrimidin-3-ylethynyl)-1,2-benzoxazol-3-yl]methyl]aniline;7-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-6-methyl-3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazole;7-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-6-methyl-3-[[3-methyl-5-(piperidin-1-ylmethyl)phenyl]methyl]-1,2-benzoxazole
CID 161886723
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
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-[3-(1H-benzimidazol-2-yl)-6-(1H-pyrazol-3-yl)-4-pyrimidin-2-yl-8-(1H-pyrrol-2-yl)-1-quinolin-2-yl-7-(1H-tetrazol-5-yl)isoquinolin-5-yl]-1,2-oxazole
CID 141064053
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
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
3-tert-butyl-1-benzothiophene;3-tert-butyl-1,2-benzoxazole;3-tert-butylimidazo[1,2-a]pyridine;3-tert-butyl-2H-indazole;3-tert-butyl-1H-indole;4-tert-butyl-1H-indole;4-tert-butylisoquinoline;3-tert-butylpyrazolo[1,5-a]pyridine;3-tert-butyl-1H-pyrrolo[2,3-b]pyridine;3-tert-butyl-1H-pyrrolo[3,2-b]pyridine;3-tert-butyl-1H-pyrrolo[2,3-c]pyridine;3-tert-butyl-1H-pyrrolo[3,2-c]pyridine;3-tert-butyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine;3-tert-butyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine
CID 157117987

Frequently Asked Questions

What is the IUPAC name of 1,2-benzoxazole;imidazo[1,5-a]pyridine;1H-indazole;indolizine;isoquinoline;1,7-naphthyridine;pyrazolo[1,5-a]pyridine;pyridine;quinazoline?
The IUPAC name of 1,2-benzoxazole;imidazo[1,5-a]pyridine;1H-indazole;indolizine;isoquinoline;1,7-naphthyridine;pyrazolo[1,5-a]pyridine;pyridine;quinazoline (CID 158040053) is 1,2-benzoxazole;imidazo[1,5-a]pyridine;1H-indazole;indolizine;isoquinoline;1,7-naphthyridine;pyrazolo[1,5-a]pyridine;pyridine;quinazoline.
What is the SMILES notation for 1,2-benzoxazole;imidazo[1,5-a]pyridine;1H-indazole;indolizine;isoquinoline;1,7-naphthyridine;pyrazolo[1,5-a]pyridine;pyridine;quinazoline?
The canonical SMILES for 1,2-benzoxazole;imidazo[1,5-a]pyridine;1H-indazole;indolizine;isoquinoline;1,7-naphthyridine;pyrazolo[1,5-a]pyridine;pyridine;quinazoline is c1ccc2[nH]ncc2c1.c1ccc2cnccc2c1.c1ccc2ncncc2c1.c1ccc2oncc2c1.c1ccn2cccc2c1.c1ccn2cncc2c1.c1ccn2nccc2c1.c1ccncc1.c1cnc2cnccc2c1.
What is the InChIKey of 1,2-benzoxazole;imidazo[1,5-a]pyridine;1H-indazole;indolizine;isoquinoline;1,7-naphthyridine;pyrazolo[1,5-a]pyridine;pyridine;quinazoline?
The InChIKey is FIFYCAVBUNGQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N.2C8H6N2.C8H7N.3C7H6N2.C7H5NO.C5H5N/c1-2-4-9-7-10-6-5-8(9)3-1;1-2-7-3-5-9-6-8(7)10-4-1;1-2-4-8-7(3-1)5-9-6-10-8;1-2-6-9-7-3-5-8(9)4-1;1-2-6-9-7(3-1)4-5-8-9;1-2-4-9-6-8-5-7(9)3-1;2*1-2-4-7-6(3-1)5-8-9-7;1-2-4-6-5-3-1/h1-7H;2*1-6H;1-7H;2*1-6H;1-5H,(H,8,9);1-5H;1-5H.
What are the key properties of 1,2-benzoxazole;imidazo[1,5-a]pyridine;1H-indazole;indolizine;isoquinoline;1,7-naphthyridine;pyrazolo[1,5-a]pyridine;pyridine;quinazoline?
1,2-benzoxazole;imidazo[1,5-a]pyridine;1H-indazole;indolizine;isoquinoline;1,7-naphthyridine;pyrazolo[1,5-a]pyridine;pyridine;quinazoline has a molecular weight of 1059.26 g/mol, XLogP of 14.57, 0 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-benzoxazole;imidazo[1,5-a]pyridine;1H-indazole;indolizine;isoquinoline;1,7-naphthyridine;pyrazolo[1,5-a]pyridine;pyridine;quinazoline is sourced from PubChem (CID 158040053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).