tert-butyl 8-ethynyl-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;8-chloro-3-(methoxymethyl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one;(7S)-15-methoxy-5-methyl-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaen-12-one;5-methyl-3-[6-[(1-methyltriazol-4-yl)methoxy]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazole;5-methyl-3-[6-(pyridin-2-ylmethoxy)-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazole

C85H78ClN23O11 — CID 159612560

IUPACtert-butyl 8-ethynyl-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;8-chloro-3-(methoxymethyl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one;(7S)-15-methoxy-5-methyl-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaen-12-one;5-methyl-3-[6-[(1-methyltriazol-4-yl)methoxy]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazole;5-methyl-3-[6-(pyridin-2-ylmethoxy)-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazole
SMILESC#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OC(C)(C)C)ncn1-2.COCc1ncn2c1CN(C)C(=O)c1cc(Cl)ccc1-2.COc1ccc2c(c1)C(=O)N1CCC[C@H]1c1c(C)ncn1-2.Cc1cc(-c2nnc3c4ccccc4c(OCc4ccccn4)nn23)no1.Cc1cc(-c2nnc3c4ccccc4c(OCc4cn(C)nn4)nn23)no1
InChIInChI=1S/C19H14N6O2.C19H19N3O3.C17H14N8O2.C16H17N3O2.C14H14ClN3O2/c1-12-10-16(24-27-12)18-22-21-17-14-7-2-3-8-15(14)19(23-25(17)18)26-11-13-6-4-5-9-20-13;1-6-12-7-8-14-13(9-12)17(23)21(5)10-15-16(20-11-22(14)15)18(24)25-19(2,3)4;1-10-7-14(22-27-10)16-20-19-15-12-5-3-4-6-13(12)17(21-25(15)16)26-9-11-8-24(2)23-18-11;1-10-15-14-4-3-7-18(14)16(20)12-8-11(21-2)5-6-13(12)19(15)9-17-10;1-17-6-13-11(7-20-2)16-8-18(13)12-4-3-9(15)5-10(12)14(17)19/h2-10H,11H2,1H3;1,7-9,11H,10H2,2-5H3;3-8H,9H2,1-2H3;5-6,8-9,14H,3-4,7H2,1-2H3;3-5,8H,6-7H2,1-2H3/t;;;14-;/m...0./s1
InChIKeyMMWOFRASWQBLIK-OIMZYQOFSA-N
MW1633.16 g/mol
LogP12.30
Rot. Bonds12

About tert-butyl 8-ethynyl-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;8-chloro-3-(methoxymethyl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one;(7S)-15-methoxy-5-methyl-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaen-12-one;5-methyl-3-[6-[(1-methyltriazol-4-yl)methoxy]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazole;5-methyl-3-[6-(pyridin-2-ylmethoxy)-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazole

tert-butyl 8-ethynyl-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;8-chloro-3-(methoxymethyl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one;(7S)-15-methoxy-5-methyl-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaen-12-one;5-methyl-3-[6-[(1-methyltriazol-4-yl)methoxy]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazole;5-methyl-3-[6-(pyridin-2-ylmethoxy)-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazole (PubChem CID 159612560) has the molecular formula C85H78ClN23O11 and a molecular weight of 1633.16 g/mol. Its IUPAC name is tert-butyl 8-ethynyl-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;8-chloro-3-(methoxymethyl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one;(7S)-15-methoxy-5-methyl-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaen-12-one;5-methyl-3-[6-[(1-methyltriazol-4-yl)methoxy]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazole;5-methyl-3-[6-(pyridin-2-ylmethoxy)-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazole.

Molecular Properties

Compound Nametert-butyl 8-ethynyl-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;8-chloro-3-(methoxymethyl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one;(7S)-15-methoxy-5-methyl-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaen-12-one;5-methyl-3-[6-[(1-methyltriazol-4-yl)methoxy]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazole;5-methyl-3-[6-(pyridin-2-ylmethoxy)-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazole
PubChem CID159612560
Molecular FormulaC85H78ClN23O11
Molecular Weight1633.16 g/mol
Exact Mass1631.59
IUPAC Nametert-butyl 8-ethynyl-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;8-chloro-3-(methoxymethyl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one;(7S)-15-methoxy-5-methyl-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaen-12-one;5-methyl-3-[6-[(1-methyltriazol-4-yl)methoxy]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazole;5-methyl-3-[6-(pyridin-2-ylmethoxy)-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazole
SMILESC#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OC(C)(C)C)ncn1-2.COCc1ncn2c1CN(C)C(=O)c1cc(Cl)ccc1-2.COc1ccc2c(c1)C(=O)N1CCC[C@H]1c1c(C)ncn1-2.Cc1cc(-c2nnc3c4ccccc4c(OCc4ccccn4)nn23)no1.Cc1cc(-c2nnc3c4ccccc4c(OCc4cn(C)nn4)nn23)no1
InChIInChI=1S/C19H14N6O2.C19H19N3O3.C17H14N8O2.C16H17N3O2.C14H14ClN3O2/c1-12-10-16(24-27-12)18-22-21-17-14-7-2-3-8-15(14)19(23-25(17)18)26-11-13-6-4-5-9-20-13;1-6-12-7-8-14-13(9-12)17(23)21(5)10-15-16(20-11-22(14)15)18(24)25-19(2,3)4;1-10-7-14(22-27-10)16-20-19-15-12-5-3-4-6-13(12)17(21-25(15)16)26-9-11-8-24(2)23-18-11;1-10-15-14-4-3-7-18(14)16(20)12-8-11(21-2)5-6-13(12)19(15)9-17-10;1-17-6-13-11(7-20-2)16-8-18(13)12-4-3-9(15)5-10(12)14(17)19/h2-10H,11H2,1H3;1,7-9,11H,10H2,2-5H3;3-8H,9H2,1-2H3;5-6,8-9,14H,3-4,7H2,1-2H3;3-5,8H,6-7H2,1-2H3/t;;;14-;/m...0./s1
InChIKeyMMWOFRASWQBLIK-OIMZYQOFSA-N
XLogP12.30
TPSA359.43 Ų
H-Bond Donors
H-Bond Acceptors31
Rotatable Bonds12
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001633.16
LogP ≤ 512.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl 8-ethynyl-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;8-chloro-3-(methoxymethyl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one;(7S)-15-methoxy-5-methyl-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaen-12-one;5-methyl-3-[6-[(1-methyltriazol-4-yl)methoxy]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazole;5-methyl-3-[6-(pyridin-2-ylmethoxy)-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-ethynyl-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;8-chloro-3-(methoxymethyl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one;(7S)-15-methoxy-5-methyl-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaen-12-one;5-methyl-3-[6-[(1-methyltriazol-4-yl)methoxy]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazole;5-methyl-3-[6-(pyridin-2-ylmethoxy)-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazole?
The IUPAC name of tert-butyl 8-ethynyl-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;8-chloro-3-(methoxymethyl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one;(7S)-15-methoxy-5-methyl-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaen-12-one;5-methyl-3-[6-[(1-methyltriazol-4-yl)methoxy]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazole;5-methyl-3-[6-(pyridin-2-ylmethoxy)-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazole (CID 159612560) is tert-butyl 8-ethynyl-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;8-chloro-3-(methoxymethyl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one;(7S)-15-methoxy-5-methyl-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaen-12-one;5-methyl-3-[6-[(1-methyltriazol-4-yl)methoxy]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazole;5-methyl-3-[6-(pyridin-2-ylmethoxy)-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazole.
What is the SMILES notation for tert-butyl 8-ethynyl-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;8-chloro-3-(methoxymethyl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one;(7S)-15-methoxy-5-methyl-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaen-12-one;5-methyl-3-[6-[(1-methyltriazol-4-yl)methoxy]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazole;5-methyl-3-[6-(pyridin-2-ylmethoxy)-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazole?
The canonical SMILES for tert-butyl 8-ethynyl-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;8-chloro-3-(methoxymethyl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one;(7S)-15-methoxy-5-methyl-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaen-12-one;5-methyl-3-[6-[(1-methyltriazol-4-yl)methoxy]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazole;5-methyl-3-[6-(pyridin-2-ylmethoxy)-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazole is C#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OC(C)(C)C)ncn1-2.COCc1ncn2c1CN(C)C(=O)c1cc(Cl)ccc1-2.COc1ccc2c(c1)C(=O)N1CCC[C@H]1c1c(C)ncn1-2.Cc1cc(-c2nnc3c4ccccc4c(OCc4ccccn4)nn23)no1.Cc1cc(-c2nnc3c4ccccc4c(OCc4cn(C)nn4)nn23)no1.
What is the InChIKey of tert-butyl 8-ethynyl-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;8-chloro-3-(methoxymethyl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one;(7S)-15-methoxy-5-methyl-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaen-12-one;5-methyl-3-[6-[(1-methyltriazol-4-yl)methoxy]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazole;5-methyl-3-[6-(pyridin-2-ylmethoxy)-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazole?
The InChIKey is MMWOFRASWQBLIK-OIMZYQOFSA-N. The full InChI is InChI=1S/C19H14N6O2.C19H19N3O3.C17H14N8O2.C16H17N3O2.C14H14ClN3O2/c1-12-10-16(24-27-12)18-22-21-17-14-7-2-3-8-15(14)19(23-25(17)18)26-11-13-6-4-5-9-20-13;1-6-12-7-8-14-13(9-12)17(23)21(5)10-15-16(20-11-22(14)15)18(24)25-19(2,3)4;1-10-7-14(22-27-10)16-20-19-15-12-5-3-4-6-13(12)17(21-25(15)16)26-9-11-8-24(2)23-18-11;1-10-15-14-4-3-7-18(14)16(20)12-8-11(21-2)5-6-13(12)19(15)9-17-10;1-17-6-13-11(7-20-2)16-8-18(13)12-4-3-9(15)5-10(12)14(17)19/h2-10H,11H2,1H3;1,7-9,11H,10H2,2-5H3;3-8H,9H2,1-2H3;5-6,8-9,14H,3-4,7H2,1-2H3;3-5,8H,6-7H2,1-2H3/t;;;14-;/m...0./s1.
What are the key properties of tert-butyl 8-ethynyl-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;8-chloro-3-(methoxymethyl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one;(7S)-15-methoxy-5-methyl-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaen-12-one;5-methyl-3-[6-[(1-methyltriazol-4-yl)methoxy]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazole;5-methyl-3-[6-(pyridin-2-ylmethoxy)-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazole?
tert-butyl 8-ethynyl-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;8-chloro-3-(methoxymethyl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one;(7S)-15-methoxy-5-methyl-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaen-12-one;5-methyl-3-[6-[(1-methyltriazol-4-yl)methoxy]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazole;5-methyl-3-[6-(pyridin-2-ylmethoxy)-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazole has a molecular weight of 1633.16 g/mol, XLogP of 12.30, 12 rotatable bonds, 0 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-ethynyl-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate;8-chloro-3-(methoxymethyl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one;(7S)-15-methoxy-5-methyl-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaen-12-one;5-methyl-3-[6-[(1-methyltriazol-4-yl)methoxy]-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazole;5-methyl-3-[6-(pyridin-2-ylmethoxy)-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazole is sourced from PubChem (CID 159612560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).