1H-benzimidazole;tris(1,3-benzoxazole);1H-indene;tris(1H-indole);2H-isoquinolin-1-one;2-methylidene-1,3-dihydroindole;1H-pyrazolo[5,4-b]pyridine;3H-quinazolin-4-one;3H-quinolin-4-one

C102H84N16O6 — CID 165017567

IUPAC1H-benzimidazole;tris(1,3-benzoxazole);1H-indene;tris(1H-indole);2H-isoquinolin-1-one;2-methylidene-1,3-dihydroindole;1H-pyrazolo[5,4-b]pyridine;3H-quinazolin-4-one;3H-quinolin-4-one
SMILESC1=Cc2ccccc2C1.C=C1Cc2ccccc2N1.O=C1CC=Nc2ccccc21.O=c1[nH]ccc2ccccc12.O=c1[nH]cnc2ccccc12.c1ccc2[nH]ccc2c1.c1ccc2[nH]ccc2c1.c1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2ocnc2c1.c1ccc2ocnc2c1.c1ccc2ocnc2c1.c1cnc2[nH]ncc2c1
InChIInChI=1S/2C9H7NO.C9H9N.C9H8.C8H6N2O.3C8H7N.C7H6N2.3C7H5NO.C6H5N3/c11-9-5-6-10-8-4-2-1-3-7(8)9;11-9-8-4-2-1-3-7(8)5-6-10-9;1-7-6-8-4-2-3-5-9(8)10-7;1-2-5-9-7-3-6-8(9)4-1;11-8-6-3-1-2-4-7(6)9-5-10-8;3*1-2-4-8-7(3-1)5-6-9-8;4*1-2-4-7-6(3-1)8-5-9-7;1-2-5-4-8-9-6(5)7-3-1/h1-4,6H,5H2;1-6H,(H,10,11);2-5,10H,1,6H2;1-6H,7H2;1-5H,(H,9,10,11);3*1-6,9H;1-5H,(H,8,9);3*1-5H;1-4H,(H,7,8,9)
InChIKeyKQWJOBKKIYJWAU-UHFFFAOYSA-N
MW1629.90 g/mol
LogP23.36
Rot. Bonds

About 1H-benzimidazole;tris(1,3-benzoxazole);1H-indene;tris(1H-indole);2H-isoquinolin-1-one;2-methylidene-1,3-dihydroindole;1H-pyrazolo[5,4-b]pyridine;3H-quinazolin-4-one;3H-quinolin-4-one

1H-benzimidazole;tris(1,3-benzoxazole);1H-indene;tris(1H-indole);2H-isoquinolin-1-one;2-methylidene-1,3-dihydroindole;1H-pyrazolo[5,4-b]pyridine;3H-quinazolin-4-one;3H-quinolin-4-one (PubChem CID 165017567) has the molecular formula C102H84N16O6 and a molecular weight of 1629.90 g/mol. Its IUPAC name is 1H-benzimidazole;tris(1,3-benzoxazole);1H-indene;tris(1H-indole);2H-isoquinolin-1-one;2-methylidene-1,3-dihydroindole;1H-pyrazolo[5,4-b]pyridine;3H-quinazolin-4-one;3H-quinolin-4-one.

Molecular Properties

Compound Name1H-benzimidazole;tris(1,3-benzoxazole);1H-indene;tris(1H-indole);2H-isoquinolin-1-one;2-methylidene-1,3-dihydroindole;1H-pyrazolo[5,4-b]pyridine;3H-quinazolin-4-one;3H-quinolin-4-one
PubChem CID165017567
Molecular FormulaC102H84N16O6
Molecular Weight1629.90 g/mol
Exact Mass1628.68
IUPAC Name1H-benzimidazole;tris(1,3-benzoxazole);1H-indene;tris(1H-indole);2H-isoquinolin-1-one;2-methylidene-1,3-dihydroindole;1H-pyrazolo[5,4-b]pyridine;3H-quinazolin-4-one;3H-quinolin-4-one
SMILESC1=Cc2ccccc2C1.C=C1Cc2ccccc2N1.O=C1CC=Nc2ccccc21.O=c1[nH]ccc2ccccc12.O=c1[nH]cnc2ccccc12.c1ccc2[nH]ccc2c1.c1ccc2[nH]ccc2c1.c1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2ocnc2c1.c1ccc2ocnc2c1.c1ccc2ocnc2c1.c1cnc2[nH]ncc2c1
InChIInChI=1S/2C9H7NO.C9H9N.C9H8.C8H6N2O.3C8H7N.C7H6N2.3C7H5NO.C6H5N3/c11-9-5-6-10-8-4-2-1-3-7(8)9;11-9-8-4-2-1-3-7(8)5-6-10-9;1-7-6-8-4-2-3-5-9(8)10-7;1-2-5-9-7-3-6-8(9)4-1;11-8-6-3-1-2-4-7(6)9-5-10-8;3*1-2-4-8-7(3-1)5-6-9-8;4*1-2-4-7-6(3-1)8-5-9-7;1-2-5-4-8-9-6(5)7-3-1/h1-4,6H,5H2;1-6H,(H,10,11);2-5,10H,1,6H2;1-6H,7H2;1-5H,(H,9,10,11);3*1-6,9H;1-5H,(H,8,9);3*1-5H;1-4H,(H,7,8,9)
InChIKeyKQWJOBKKIYJWAU-UHFFFAOYSA-N
XLogP23.36
TPSA315.78 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds
Heavy Atoms124
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001629.90
LogP ≤ 523.36
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Analyze 1H-benzimidazole;tris(1,3-benzoxazole);1H-indene;tris(1H-indole);2H-isoquinolin-1-one;2-methylidene-1,3-dihydroindole;1H-pyrazolo[5,4-b]pyridine;3H-quinazolin-4-one;3H-quinolin-4-one with MolForge

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Related Compounds

1,5-di(propan-2-yl)benzotriazole;2-fluoro-4-propan-2-ylpyridine;3-fluoro-4-propan-2-ylpyridine;2-methoxy-3-propan-2-ylpyridine;2-methoxy-4-propan-2-ylpyridine;3-methoxy-4-propan-2-ylpyridine;3-methoxy-5-propan-2-ylpyridine;6-propan-2-yl-1H-benzimidazole;6-propan-2-yl-1,3-benzoxazole;5-propan-2-yl-1H-indazole;5-propan-2-yl-1H-indole;4-propan-2-yl-1H-pyrazole;5-propan-2-yl-1H-pyrazole;4-propan-2-ylpyridazine;3-propan-2-ylpyridine;4-propan-2-yl-1H-pyridin-2-one;5-propan-2-ylpyrimidine;3-propan-2-yl-1H-pyrrole;4-propan-2-yl-2H-triazole;1-propan-2-yl-2-(trifluoromethyl)benzene
CID 158433120
1-benzyl-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;2,3-dimethyl-1-(2-methylphenyl)pyrazol-1-ium;5-fluoro-1-phenyl-3-(1,1,3,3-tetrafluorobutyl)-4-(trifluoromethyl)pyrazole;3-methyl-2-(2-methylphenyl)-1H-benzimidazol-3-ium;3-methyl-2-(2-methylphenyl)-1,3-benzoxazol-3-ium
CID 158510048
1,3-benzoxazol-2-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;(6-chloro-2-methylimidazo[1,2-b]pyridazin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;imidazo[1,2-b]pyridazin-6-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;1H-imidazo[4,5-b]pyridin-2-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;1H-indol-3-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 159470995
1H-benzimidazol-2-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;1,3-benzoxazol-2-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;(2,6-dimethylimidazo[1,2-b]pyridazin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;imidazo[1,2-b]pyridazin-6-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;1H-imidazo[4,5-b]pyridin-2-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;1H-indol-2-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;(5-piperidin-1-yl-1H-pyrrolo[3,2-b]pyridin-2-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 159543739
1,3-benzoxazol-2-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;1H-imidazo[4,5-b]pyridin-2-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;(6-imidazol-1-yl-1H-pyrrolo[3,2-b]pyridin-2-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;(6-methylpyridazin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;(1-methylpyrrolo[3,2-b]pyridin-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;(5-methyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;(6-methyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;pyridin-3-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 160680315
4-chloro-1-methyl-2-(2-methylphenyl)pyrazol-1-ium;2,3-dimethyl-1-(2-methylphenyl)pyrazol-1-ium;5-fluoro-1-phenyl-3-(1,1,3,3-tetrafluorobutyl)-4-(trifluoromethyl)pyrazole;3-methyl-2-(2-methylphenyl)-1H-benzimidazol-3-ium;3-methyl-2-(2-methylphenyl)-1,3-benzoxazol-3-ium
CID 160746795
N-[[2-fluoro-6-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]methyl]propan-2-amine;N-[[2-(1H-imidazol-2-yl)phenyl]methyl]propan-2-amine;N-methyl-1-[2-(1-methylpyrazol-3-yl)phenyl]methanamine;N-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]methyl]propan-2-amine;N-methyl-1-[2-(1H-pyrazol-5-yl)phenyl]methanamine;N-[[2-(3-methyl-2-pyridinyl)phenyl]methyl]propan-2-amine;N-methyl-1-[2-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]phenyl]methanamine;N-[[2-(1,3,4-oxadiazol-2-yl)phenyl]methyl]propan-2-amine;N-[[2-(1,3-oxazol-2-yl)phenyl]methyl]propan-2-amine;N-[[2-(1,3-oxazol-4-yl)phenyl]methyl]propan-2-amine;N-[(2-pyridin-2-ylphenyl)methyl]propan-2-amine;N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]propan-2-amine
CID 165036792
2-(1,1-dideuterioethyl)-5-propan-2-ylisoquinolin-1-one;2-(2,2-difluoropropyl)-5-propan-2-yl-3,4-dihydroisoquinolin-1-one;2,5-di(propan-2-yl)isoquinolin-1-one;2-ethyl-5-propan-2-ylisoquinolin-1-one;2-(1-fluoroethyl)-5-propan-2-ylisoquinolin-1-one;2-(2-fluoropropyl)-5-propan-2-ylisoquinolin-1-one;6-methoxy-2-methyl-3-propan-2-ylpyridine;1-methyl-2-methylidene-5-propan-2-ylquinoline;1-methyl-7-propan-2-ylbenzimidazole;2-methyl-5-propan-2-yl-3,4-dihydroisoquinolin-1-one;1-methyl-7-propan-2-ylindazole;3-methyl-4-propan-2-yl-2H-indazole;2-methyl-5-propan-2-ylisoquinolin-1-one;4-methyl-5-propan-2-yl-1,3-oxazole;1-methyl-5-propan-2-ylpyrazole;3-methyl-8-propan-2-ylquinazolin-4-one;5-propan-2-yl-3,4-dihydro-2H-naphthalen-1-one;5-propan-2-yl-2H-naphthalen-1-one
CID 167635159
N'-(1,3-benzoxazol-2-yl)-2-[4-[3-[[3-[(7-cyclobutyl-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]-2,2-dimethylpropyl]amino]propyl]triazol-1-yl]-N'-methylacetohydrazide
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benzo[e][1,3]benzoxazole;2H-benzotriazole;7H-purine
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CID 123231866
N-(1H-indazol-5-yl)-4-methoxy-7-[[6-[4-methoxy-2-[4-(1H-pyrazol-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-benzoxazol-2-yl]methyl]-5-(2-methyl-1,3-benzoxazol-6-yl)pyrrolo[2,3-d]pyrimidin-2-amine
CID 132033731

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazole;tris(1,3-benzoxazole);1H-indene;tris(1H-indole);2H-isoquinolin-1-one;2-methylidene-1,3-dihydroindole;1H-pyrazolo[5,4-b]pyridine;3H-quinazolin-4-one;3H-quinolin-4-one?
The IUPAC name of 1H-benzimidazole;tris(1,3-benzoxazole);1H-indene;tris(1H-indole);2H-isoquinolin-1-one;2-methylidene-1,3-dihydroindole;1H-pyrazolo[5,4-b]pyridine;3H-quinazolin-4-one;3H-quinolin-4-one (CID 165017567) is 1H-benzimidazole;tris(1,3-benzoxazole);1H-indene;tris(1H-indole);2H-isoquinolin-1-one;2-methylidene-1,3-dihydroindole;1H-pyrazolo[5,4-b]pyridine;3H-quinazolin-4-one;3H-quinolin-4-one.
What is the SMILES notation for 1H-benzimidazole;tris(1,3-benzoxazole);1H-indene;tris(1H-indole);2H-isoquinolin-1-one;2-methylidene-1,3-dihydroindole;1H-pyrazolo[5,4-b]pyridine;3H-quinazolin-4-one;3H-quinolin-4-one?
The canonical SMILES for 1H-benzimidazole;tris(1,3-benzoxazole);1H-indene;tris(1H-indole);2H-isoquinolin-1-one;2-methylidene-1,3-dihydroindole;1H-pyrazolo[5,4-b]pyridine;3H-quinazolin-4-one;3H-quinolin-4-one is C1=Cc2ccccc2C1.C=C1Cc2ccccc2N1.O=C1CC=Nc2ccccc21.O=c1[nH]ccc2ccccc12.O=c1[nH]cnc2ccccc12.c1ccc2[nH]ccc2c1.c1ccc2[nH]ccc2c1.c1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2ocnc2c1.c1ccc2ocnc2c1.c1ccc2ocnc2c1.c1cnc2[nH]ncc2c1.
What is the InChIKey of 1H-benzimidazole;tris(1,3-benzoxazole);1H-indene;tris(1H-indole);2H-isoquinolin-1-one;2-methylidene-1,3-dihydroindole;1H-pyrazolo[5,4-b]pyridine;3H-quinazolin-4-one;3H-quinolin-4-one?
The InChIKey is KQWJOBKKIYJWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H7NO.C9H9N.C9H8.C8H6N2O.3C8H7N.C7H6N2.3C7H5NO.C6H5N3/c11-9-5-6-10-8-4-2-1-3-7(8)9;11-9-8-4-2-1-3-7(8)5-6-10-9;1-7-6-8-4-2-3-5-9(8)10-7;1-2-5-9-7-3-6-8(9)4-1;11-8-6-3-1-2-4-7(6)9-5-10-8;3*1-2-4-8-7(3-1)5-6-9-8;4*1-2-4-7-6(3-1)8-5-9-7;1-2-5-4-8-9-6(5)7-3-1/h1-4,6H,5H2;1-6H,(H,10,11);2-5,10H,1,6H2;1-6H,7H2;1-5H,(H,9,10,11);3*1-6,9H;1-5H,(H,8,9);3*1-5H;1-4H,(H,7,8,9).
What are the key properties of 1H-benzimidazole;tris(1,3-benzoxazole);1H-indene;tris(1H-indole);2H-isoquinolin-1-one;2-methylidene-1,3-dihydroindole;1H-pyrazolo[5,4-b]pyridine;3H-quinazolin-4-one;3H-quinolin-4-one?
1H-benzimidazole;tris(1,3-benzoxazole);1H-indene;tris(1H-indole);2H-isoquinolin-1-one;2-methylidene-1,3-dihydroindole;1H-pyrazolo[5,4-b]pyridine;3H-quinazolin-4-one;3H-quinolin-4-one has a molecular weight of 1629.90 g/mol, XLogP of 23.36, 0 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazole;tris(1,3-benzoxazole);1H-indene;tris(1H-indole);2H-isoquinolin-1-one;2-methylidene-1,3-dihydroindole;1H-pyrazolo[5,4-b]pyridine;3H-quinazolin-4-one;3H-quinolin-4-one is sourced from PubChem (CID 165017567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).