1H-benzimidazole;1-benzofuran;1H-indole;2H-isoindole;isoquinoline;phthalazine;pyrazine;pyridazine;pyrimidine;quinazoline;quinoline

C77H64N16O — CID 161207664

IUPAC1H-benzimidazole;1-benzofuran;1H-indole;2H-isoindole;isoquinoline;phthalazine;pyrazine;pyridazine;pyrimidine;quinazoline;quinoline
SMILESc1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2c[nH]cc2c1.c1ccc2cnccc2c1.c1ccc2cnncc2c1.c1ccc2ncccc2c1.c1ccc2ncncc2c1.c1ccc2occc2c1.c1ccnnc1.c1cnccn1.c1cncnc1
InChIInChI=1S/2C9H7N.2C8H6N2.2C8H7N.C8H6O.C7H6N2.3C4H4N2/c1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-2-4-8-7(3-1)5-9-6-10-8;1-2-4-8-6-10-9-5-7(8)3-1;1-2-4-8-6-9-5-7(8)3-1;2*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1/h2*1-7H;2*1-6H;2*1-6,9H;1-6H;1-5H,(H,8,9);3*1-4H
InChIKeyUVUZPUIRUNFHRB-UHFFFAOYSA-N
MW1229.47 g/mol
LogP17.49
Rot. Bonds

About 1H-benzimidazole;1-benzofuran;1H-indole;2H-isoindole;isoquinoline;phthalazine;pyrazine;pyridazine;pyrimidine;quinazoline;quinoline

1H-benzimidazole;1-benzofuran;1H-indole;2H-isoindole;isoquinoline;phthalazine;pyrazine;pyridazine;pyrimidine;quinazoline;quinoline (PubChem CID 161207664) has the molecular formula C77H64N16O and a molecular weight of 1229.47 g/mol. Its IUPAC name is 1H-benzimidazole;1-benzofuran;1H-indole;2H-isoindole;isoquinoline;phthalazine;pyrazine;pyridazine;pyrimidine;quinazoline;quinoline.

Molecular Properties

Compound Name1H-benzimidazole;1-benzofuran;1H-indole;2H-isoindole;isoquinoline;phthalazine;pyrazine;pyridazine;pyrimidine;quinazoline;quinoline
PubChem CID161207664
Molecular FormulaC77H64N16O
Molecular Weight1229.47 g/mol
Exact Mass1228.54
IUPAC Name1H-benzimidazole;1-benzofuran;1H-indole;2H-isoindole;isoquinoline;phthalazine;pyrazine;pyridazine;pyrimidine;quinazoline;quinoline
SMILESc1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2c[nH]cc2c1.c1ccc2cnccc2c1.c1ccc2cnncc2c1.c1ccc2ncccc2c1.c1ccc2ncncc2c1.c1ccc2occc2c1.c1ccnnc1.c1cnccn1.c1cncnc1
InChIInChI=1S/2C9H7N.2C8H6N2.2C8H7N.C8H6O.C7H6N2.3C4H4N2/c1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-2-4-8-7(3-1)5-9-6-10-8;1-2-4-8-6-10-9-5-7(8)3-1;1-2-4-8-6-9-5-7(8)3-1;2*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1/h2*1-7H;2*1-6H;2*1-6,9H;1-6H;1-5H,(H,8,9);3*1-4H
InChIKeyUVUZPUIRUNFHRB-UHFFFAOYSA-N
XLogP17.49
TPSA228.08 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001229.47
LogP ≤ 517.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

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Related Compounds

N-[3-[2-[5-(5-amino-3-pyridinyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]-N'-[[3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-5-pyrimidin-5-ylpyrazolo[5,4-b]pyridin-1-yl]methyl]-N'-methylethane-1,2-diamine
CID 145664901
N'-[(3R)-1-[4-[[(1S)-1-(3-fluoro-1-benzofuran-7-yl)ethyl]amino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]-N-[(3R)-1-[2-methyl-4-[1-(2-pyrazol-1-ylphenyl)ethylamino]pyrido[3,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]butanediamide
CID 156275809
1-cyclopentyl-N-[[5-[3-[7-(furan-3-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine;2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-7-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridine;2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-7-(3-fluorophenyl)-3H-imidazo[4,5-c]pyridine;2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridine;2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-7-pyridin-3-yl-3H-imidazo[4,5-c]pyridine
CID 157498663
5-tert-butyl-1-benzofuran;3-tert-butyl-2H-indazole;1-tert-butylisoquinoline;1-tert-butylphthalazine;4-tert-butylquinazoline;2,2-dimethylpropylbenzene;(1,1,1-trifluoro-3,3-dimethylbutan-2-yl)benzene
CID 161117204
1H-benzimidazole;1-benzofuran;1-benzothiophene;1H-indazole;1H-indole
CID 67067518
1-benzofuran;1-benzothiophene;1H-indazole;7H-purine;quinoline
CID 68641188
1-[2-(1-benzofuran-3-yl)ethyl]-2-(1H-indazol-4-ylmethyl)-1,2-bis(2-pyridin-2-yl-6-pyridin-3-ylpyrimidin-4-yl)hydrazine
CID 68899980
2-[3-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenoxy]benzaldehyde;3-[3-[2-(1H-imidazol-2-yl)phenoxy]phenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 88079708
N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine;2-N-phenyl-4-N-(1H-pyrazol-5-yl)quinazoline-2,4-diamine;2-[[4-(1H-pyrazol-5-ylamino)quinazolin-2-yl]amino]benzo[c]chromen-6-one;N-(1H-pyrazol-5-yl)quinazolin-4-amine
CID 91203218
12-[3-(1-Benzofuran-4-yl)phenyl]-11-[2-(1,10-phenanthrolin-2-yl)pyrimidin-4-yl]indolo[2,3-a]carbazole
CID 117862522
2-[5-(1H-benzimidazol-2-yl)-6-(furan-2-yl)-4-(1H-imidazol-2-yl)-2-pyrazin-2-yl-6-pyridin-2-yl-3-pyrimidin-2-ylcyclohexa-1,3-dien-1-yl]quinoline
CID 140976013
2-[4-(1-benzofuran-2-yl)-5-(1H-indol-2-yl)-2-isoquinolin-1-yl-6-quinazolin-2-yl-3-quinolin-2-ylphenyl]quinoxaline
CID 141055143

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazole;1-benzofuran;1H-indole;2H-isoindole;isoquinoline;phthalazine;pyrazine;pyridazine;pyrimidine;quinazoline;quinoline?
The IUPAC name of 1H-benzimidazole;1-benzofuran;1H-indole;2H-isoindole;isoquinoline;phthalazine;pyrazine;pyridazine;pyrimidine;quinazoline;quinoline (CID 161207664) is 1H-benzimidazole;1-benzofuran;1H-indole;2H-isoindole;isoquinoline;phthalazine;pyrazine;pyridazine;pyrimidine;quinazoline;quinoline.
What is the SMILES notation for 1H-benzimidazole;1-benzofuran;1H-indole;2H-isoindole;isoquinoline;phthalazine;pyrazine;pyridazine;pyrimidine;quinazoline;quinoline?
The canonical SMILES for 1H-benzimidazole;1-benzofuran;1H-indole;2H-isoindole;isoquinoline;phthalazine;pyrazine;pyridazine;pyrimidine;quinazoline;quinoline is c1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2c[nH]cc2c1.c1ccc2cnccc2c1.c1ccc2cnncc2c1.c1ccc2ncccc2c1.c1ccc2ncncc2c1.c1ccc2occc2c1.c1ccnnc1.c1cnccn1.c1cncnc1.
What is the InChIKey of 1H-benzimidazole;1-benzofuran;1H-indole;2H-isoindole;isoquinoline;phthalazine;pyrazine;pyridazine;pyrimidine;quinazoline;quinoline?
The InChIKey is UVUZPUIRUNFHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H7N.2C8H6N2.2C8H7N.C8H6O.C7H6N2.3C4H4N2/c1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;1-2-4-8-7(3-1)5-9-6-10-8;1-2-4-8-6-10-9-5-7(8)3-1;1-2-4-8-6-9-5-7(8)3-1;2*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1/h2*1-7H;2*1-6H;2*1-6,9H;1-6H;1-5H,(H,8,9);3*1-4H.
What are the key properties of 1H-benzimidazole;1-benzofuran;1H-indole;2H-isoindole;isoquinoline;phthalazine;pyrazine;pyridazine;pyrimidine;quinazoline;quinoline?
1H-benzimidazole;1-benzofuran;1H-indole;2H-isoindole;isoquinoline;phthalazine;pyrazine;pyridazine;pyrimidine;quinazoline;quinoline has a molecular weight of 1229.47 g/mol, XLogP of 17.49, 0 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazole;1-benzofuran;1H-indole;2H-isoindole;isoquinoline;phthalazine;pyrazine;pyridazine;pyrimidine;quinazoline;quinoline is sourced from PubChem (CID 161207664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).