1H-benzimidazole;3H-1,3-benzoxazol-2-one;1,3-dihydropyrrolo[2,3-b]pyridin-2-one;3,4-dihydro-1H-quinazolin-2-one;1H-imidazo[4,5-b]pyridine;7H-purine;1H-quinoxalin-2-one

C48H40N16O5 — CID 159632656

IUPAC1H-benzimidazole;3H-1,3-benzoxazol-2-one;1,3-dihydropyrrolo[2,3-b]pyridin-2-one;3,4-dihydro-1H-quinazolin-2-one;1H-imidazo[4,5-b]pyridine;7H-purine;1H-quinoxalin-2-one
SMILESO=C1Cc2cccnc2N1.O=C1NCc2ccccc2N1.O=c1[nH]c2ccccc2o1.O=c1cnc2ccccc2[nH]1.c1ccc2[nH]cnc2c1.c1cnc2nc[nH]c2c1.c1ncc2[nH]cnc2n1
InChIInChI=1S/C8H6N2O.C8H8N2O.C7H6N2O.C7H6N2.C7H5NO2.C6H5N3.C5H4N4/c11-8-5-9-6-3-1-2-4-7(6)10-8;11-8-9-5-6-3-1-2-4-7(6)10-8;10-6-4-5-2-1-3-8-7(5)9-6;1-2-4-7-6(3-1)8-5-9-7;9-7-8-5-3-1-2-4-6(5)10-7;1-2-5-6(7-3-1)9-4-8-5;1-4-5(8-2-6-1)9-3-7-4/h1-5H,(H,10,11);1-4H,5H2,(H2,9,10,11);1-3H,4H2,(H,8,9,10);1-5H,(H,8,9);1-4H,(H,8,9);1-4H,(H,7,8,9);1-3H,(H,6,7,8,9)
InChIKeyMPIBRFWTNDTDBP-UHFFFAOYSA-N
MW920.96 g/mol
LogP6.82
Rot. Bonds

About 1H-benzimidazole;3H-1,3-benzoxazol-2-one;1,3-dihydropyrrolo[2,3-b]pyridin-2-one;3,4-dihydro-1H-quinazolin-2-one;1H-imidazo[4,5-b]pyridine;7H-purine;1H-quinoxalin-2-one

1H-benzimidazole;3H-1,3-benzoxazol-2-one;1,3-dihydropyrrolo[2,3-b]pyridin-2-one;3,4-dihydro-1H-quinazolin-2-one;1H-imidazo[4,5-b]pyridine;7H-purine;1H-quinoxalin-2-one (PubChem CID 159632656) has the molecular formula C48H40N16O5 and a molecular weight of 920.96 g/mol. Its IUPAC name is 1H-benzimidazole;3H-1,3-benzoxazol-2-one;1,3-dihydropyrrolo[2,3-b]pyridin-2-one;3,4-dihydro-1H-quinazolin-2-one;1H-imidazo[4,5-b]pyridine;7H-purine;1H-quinoxalin-2-one.

Molecular Properties

Compound Name1H-benzimidazole;3H-1,3-benzoxazol-2-one;1,3-dihydropyrrolo[2,3-b]pyridin-2-one;3,4-dihydro-1H-quinazolin-2-one;1H-imidazo[4,5-b]pyridine;7H-purine;1H-quinoxalin-2-one
PubChem CID159632656
Molecular FormulaC48H40N16O5
Molecular Weight920.96 g/mol
Exact Mass920.34
IUPAC Name1H-benzimidazole;3H-1,3-benzoxazol-2-one;1,3-dihydropyrrolo[2,3-b]pyridin-2-one;3,4-dihydro-1H-quinazolin-2-one;1H-imidazo[4,5-b]pyridine;7H-purine;1H-quinoxalin-2-one
SMILESO=C1Cc2cccnc2N1.O=C1NCc2ccccc2N1.O=c1[nH]c2ccccc2o1.O=c1cnc2ccccc2[nH]1.c1ccc2[nH]cnc2c1.c1cnc2nc[nH]c2c1.c1ncc2[nH]cnc2n1
InChIInChI=1S/C8H6N2O.C8H8N2O.C7H6N2O.C7H6N2.C7H5NO2.C6H5N3.C5H4N4/c11-8-5-9-6-3-1-2-4-7(6)10-8;11-8-9-5-6-3-1-2-4-7(6)10-8;10-6-4-5-2-1-3-8-7(5)9-6;1-2-4-7-6(3-1)8-5-9-7;9-7-8-5-3-1-2-4-6(5)10-7;1-2-5-6(7-3-1)9-4-8-5;1-4-5(8-2-6-1)9-3-7-4/h1-5H,(H,10,11);1-4H,5H2,(H2,9,10,11);1-3H,4H2,(H,8,9,10);1-5H,(H,8,9);1-4H,(H,8,9);1-4H,(H,7,8,9);1-3H,(H,6,7,8,9)
InChIKeyMPIBRFWTNDTDBP-UHFFFAOYSA-N
XLogP6.82
TPSA299.58 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds
Heavy Atoms69
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500920.96
LogP ≤ 56.82
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Analyze 1H-benzimidazole;3H-1,3-benzoxazol-2-one;1,3-dihydropyrrolo[2,3-b]pyridin-2-one;3,4-dihydro-1H-quinazolin-2-one;1H-imidazo[4,5-b]pyridine;7H-purine;1H-quinoxalin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazole;3H-1,3-benzoxazol-2-one;1,3-dihydropyrrolo[2,3-b]pyridin-2-one;3,4-dihydro-1H-quinazolin-2-one;1H-imidazo[4,5-b]pyridine;7H-purine;1H-quinoxalin-2-one?
The IUPAC name of 1H-benzimidazole;3H-1,3-benzoxazol-2-one;1,3-dihydropyrrolo[2,3-b]pyridin-2-one;3,4-dihydro-1H-quinazolin-2-one;1H-imidazo[4,5-b]pyridine;7H-purine;1H-quinoxalin-2-one (CID 159632656) is 1H-benzimidazole;3H-1,3-benzoxazol-2-one;1,3-dihydropyrrolo[2,3-b]pyridin-2-one;3,4-dihydro-1H-quinazolin-2-one;1H-imidazo[4,5-b]pyridine;7H-purine;1H-quinoxalin-2-one.
What is the SMILES notation for 1H-benzimidazole;3H-1,3-benzoxazol-2-one;1,3-dihydropyrrolo[2,3-b]pyridin-2-one;3,4-dihydro-1H-quinazolin-2-one;1H-imidazo[4,5-b]pyridine;7H-purine;1H-quinoxalin-2-one?
The canonical SMILES for 1H-benzimidazole;3H-1,3-benzoxazol-2-one;1,3-dihydropyrrolo[2,3-b]pyridin-2-one;3,4-dihydro-1H-quinazolin-2-one;1H-imidazo[4,5-b]pyridine;7H-purine;1H-quinoxalin-2-one is O=C1Cc2cccnc2N1.O=C1NCc2ccccc2N1.O=c1[nH]c2ccccc2o1.O=c1cnc2ccccc2[nH]1.c1ccc2[nH]cnc2c1.c1cnc2nc[nH]c2c1.c1ncc2[nH]cnc2n1.
What is the InChIKey of 1H-benzimidazole;3H-1,3-benzoxazol-2-one;1,3-dihydropyrrolo[2,3-b]pyridin-2-one;3,4-dihydro-1H-quinazolin-2-one;1H-imidazo[4,5-b]pyridine;7H-purine;1H-quinoxalin-2-one?
The InChIKey is MPIBRFWTNDTDBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O.C8H8N2O.C7H6N2O.C7H6N2.C7H5NO2.C6H5N3.C5H4N4/c11-8-5-9-6-3-1-2-4-7(6)10-8;11-8-9-5-6-3-1-2-4-7(6)10-8;10-6-4-5-2-1-3-8-7(5)9-6;1-2-4-7-6(3-1)8-5-9-7;9-7-8-5-3-1-2-4-6(5)10-7;1-2-5-6(7-3-1)9-4-8-5;1-4-5(8-2-6-1)9-3-7-4/h1-5H,(H,10,11);1-4H,5H2,(H2,9,10,11);1-3H,4H2,(H,8,9,10);1-5H,(H,8,9);1-4H,(H,8,9);1-4H,(H,7,8,9);1-3H,(H,6,7,8,9).
What are the key properties of 1H-benzimidazole;3H-1,3-benzoxazol-2-one;1,3-dihydropyrrolo[2,3-b]pyridin-2-one;3,4-dihydro-1H-quinazolin-2-one;1H-imidazo[4,5-b]pyridine;7H-purine;1H-quinoxalin-2-one?
1H-benzimidazole;3H-1,3-benzoxazol-2-one;1,3-dihydropyrrolo[2,3-b]pyridin-2-one;3,4-dihydro-1H-quinazolin-2-one;1H-imidazo[4,5-b]pyridine;7H-purine;1H-quinoxalin-2-one has a molecular weight of 920.96 g/mol, XLogP of 6.82, 0 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazole;3H-1,3-benzoxazol-2-one;1,3-dihydropyrrolo[2,3-b]pyridin-2-one;3,4-dihydro-1H-quinazolin-2-one;1H-imidazo[4,5-b]pyridine;7H-purine;1H-quinoxalin-2-one is sourced from PubChem (CID 159632656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).