(4R)-6-(1-benzyl-5-methylpyrazol-3-yl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-6-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;6-(2-isoquinolin-1-ylacetyl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(1,3,3-trimethyl-2-oxoindol-6-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one

C97H100N16O8 — CID 161108432

IUPAC(4R)-6-(1-benzyl-5-methylpyrazol-3-yl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-6-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;6-(2-isoquinolin-1-ylacetyl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(1,3,3-trimethyl-2-oxoindol-6-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
SMILESCC1CC(=O)Nc2cccc(C(=O)Cc3nccc4ccccc34)c2N1.C[C@@H]1CC(=O)Nc2cccc(-c3ccc4c(c3)CCO4)c2N1.C[C@@H]1CC(=O)Nc2cccc(-c3ccc4c(c3)N(C)C(=O)C4(C)C)c2N1.C[C@@H]1CC(=O)Nc2cccc(/C=C/c3cnn(C)c3)c2N1.Cc1cc(-c2cccc3c2N[C@H](C)CC(=O)N3)nn1Cc1ccccc1
InChIInChI=1S/C21H22N4O.C21H23N3O2.C21H19N3O2.C18H18N2O2.C16H18N4O/c1-14-11-20(26)23-18-10-6-9-17(21(18)22-14)19-12-15(2)25(24-19)13-16-7-4-3-5-8-16;1-12-10-18(25)23-16-7-5-6-14(19(16)22-12)13-8-9-15-17(11-13)24(4)20(26)21(15,2)3;1-13-11-20(26)24-17-8-4-7-16(21(17)23-13)19(25)12-18-15-6-3-2-5-14(15)9-10-22-18;1-11-9-17(21)20-15-4-2-3-14(18(15)19-11)12-5-6-16-13(10-12)7-8-22-16;1-11-8-15(21)19-14-5-3-4-13(16(14)18-11)7-6-12-9-17-20(2)10-12/h3-10,12,14,22H,11,13H2,1-2H3,(H,23,26);5-9,11-12,22H,10H2,1-4H3,(H,23,25);2-10,13,23H,11-12H2,1H3,(H,24,26);2-6,10-11,19H,7-9H2,1H3,(H,20,21);3-7,9-11,18H,8H2,1-2H3,(H,19,21)/b;;;;7-6+/t14-;12-;;2*11-/m11.11/s1
InChIKeyUJJKHTUXRCVRRO-JOPQINHSSA-N
MW1617.97 g/mol
LogP17.77
Rot. Bonds10

About (4R)-6-(1-benzyl-5-methylpyrazol-3-yl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-6-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;6-(2-isoquinolin-1-ylacetyl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(1,3,3-trimethyl-2-oxoindol-6-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one

(4R)-6-(1-benzyl-5-methylpyrazol-3-yl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-6-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;6-(2-isoquinolin-1-ylacetyl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(1,3,3-trimethyl-2-oxoindol-6-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one (PubChem CID 161108432) has the molecular formula C97H100N16O8 and a molecular weight of 1617.97 g/mol. Its IUPAC name is (4R)-6-(1-benzyl-5-methylpyrazol-3-yl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-6-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;6-(2-isoquinolin-1-ylacetyl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(1,3,3-trimethyl-2-oxoindol-6-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name(4R)-6-(1-benzyl-5-methylpyrazol-3-yl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-6-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;6-(2-isoquinolin-1-ylacetyl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(1,3,3-trimethyl-2-oxoindol-6-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
PubChem CID161108432
Molecular FormulaC97H100N16O8
Molecular Weight1617.97 g/mol
Exact Mass1616.79
IUPAC Name(4R)-6-(1-benzyl-5-methylpyrazol-3-yl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-6-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;6-(2-isoquinolin-1-ylacetyl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(1,3,3-trimethyl-2-oxoindol-6-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
SMILESCC1CC(=O)Nc2cccc(C(=O)Cc3nccc4ccccc34)c2N1.C[C@@H]1CC(=O)Nc2cccc(-c3ccc4c(c3)CCO4)c2N1.C[C@@H]1CC(=O)Nc2cccc(-c3ccc4c(c3)N(C)C(=O)C4(C)C)c2N1.C[C@@H]1CC(=O)Nc2cccc(/C=C/c3cnn(C)c3)c2N1.Cc1cc(-c2cccc3c2N[C@H](C)CC(=O)N3)nn1Cc1ccccc1
InChIInChI=1S/C21H22N4O.C21H23N3O2.C21H19N3O2.C18H18N2O2.C16H18N4O/c1-14-11-20(26)23-18-10-6-9-17(21(18)22-14)19-12-15(2)25(24-19)13-16-7-4-3-5-8-16;1-12-10-18(25)23-16-7-5-6-14(19(16)22-12)13-8-9-15-17(11-13)24(4)20(26)21(15,2)3;1-13-11-20(26)24-17-8-4-7-16(21(17)23-13)19(25)12-18-15-6-3-2-5-14(15)9-10-22-18;1-11-9-17(21)20-15-4-2-3-14(18(15)19-11)12-5-6-16-13(10-12)7-8-22-16;1-11-8-15(21)19-14-5-3-4-13(16(14)18-11)7-6-12-9-17-20(2)10-12/h3-10,12,14,22H,11,13H2,1-2H3,(H,23,26);5-9,11-12,22H,10H2,1-4H3,(H,23,25);2-10,13,23H,11-12H2,1H3,(H,24,26);2-6,10-11,19H,7-9H2,1H3,(H,20,21);3-7,9-11,18H,8H2,1-2H3,(H,19,21)/b;;;;7-6+/t14-;12-;;2*11-/m11.11/s1
InChIKeyUJJKHTUXRCVRRO-JOPQINHSSA-N
XLogP17.77
TPSA300.79 Ų
H-Bond Donors10
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms121
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001617.97
LogP ≤ 517.77
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1018

Analyze (4R)-6-(1-benzyl-5-methylpyrazol-3-yl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-6-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;6-(2-isoquinolin-1-ylacetyl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(1,3,3-trimethyl-2-oxoindol-6-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-6-(1-benzyl-5-methylpyrazol-3-yl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-6-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;6-(2-isoquinolin-1-ylacetyl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(1,3,3-trimethyl-2-oxoindol-6-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The IUPAC name of (4R)-6-(1-benzyl-5-methylpyrazol-3-yl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-6-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;6-(2-isoquinolin-1-ylacetyl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(1,3,3-trimethyl-2-oxoindol-6-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one (CID 161108432) is (4R)-6-(1-benzyl-5-methylpyrazol-3-yl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-6-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;6-(2-isoquinolin-1-ylacetyl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(1,3,3-trimethyl-2-oxoindol-6-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for (4R)-6-(1-benzyl-5-methylpyrazol-3-yl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-6-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;6-(2-isoquinolin-1-ylacetyl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(1,3,3-trimethyl-2-oxoindol-6-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The canonical SMILES for (4R)-6-(1-benzyl-5-methylpyrazol-3-yl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-6-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;6-(2-isoquinolin-1-ylacetyl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(1,3,3-trimethyl-2-oxoindol-6-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one is CC1CC(=O)Nc2cccc(C(=O)Cc3nccc4ccccc34)c2N1.C[C@@H]1CC(=O)Nc2cccc(-c3ccc4c(c3)CCO4)c2N1.C[C@@H]1CC(=O)Nc2cccc(-c3ccc4c(c3)N(C)C(=O)C4(C)C)c2N1.C[C@@H]1CC(=O)Nc2cccc(/C=C/c3cnn(C)c3)c2N1.Cc1cc(-c2cccc3c2N[C@H](C)CC(=O)N3)nn1Cc1ccccc1.
What is the InChIKey of (4R)-6-(1-benzyl-5-methylpyrazol-3-yl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-6-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;6-(2-isoquinolin-1-ylacetyl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(1,3,3-trimethyl-2-oxoindol-6-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The InChIKey is UJJKHTUXRCVRRO-JOPQINHSSA-N. The full InChI is InChI=1S/C21H22N4O.C21H23N3O2.C21H19N3O2.C18H18N2O2.C16H18N4O/c1-14-11-20(26)23-18-10-6-9-17(21(18)22-14)19-12-15(2)25(24-19)13-16-7-4-3-5-8-16;1-12-10-18(25)23-16-7-5-6-14(19(16)22-12)13-8-9-15-17(11-13)24(4)20(26)21(15,2)3;1-13-11-20(26)24-17-8-4-7-16(21(17)23-13)19(25)12-18-15-6-3-2-5-14(15)9-10-22-18;1-11-9-17(21)20-15-4-2-3-14(18(15)19-11)12-5-6-16-13(10-12)7-8-22-16;1-11-8-15(21)19-14-5-3-4-13(16(14)18-11)7-6-12-9-17-20(2)10-12/h3-10,12,14,22H,11,13H2,1-2H3,(H,23,26);5-9,11-12,22H,10H2,1-4H3,(H,23,25);2-10,13,23H,11-12H2,1H3,(H,24,26);2-6,10-11,19H,7-9H2,1H3,(H,20,21);3-7,9-11,18H,8H2,1-2H3,(H,19,21)/b;;;;7-6+/t14-;12-;;2*11-/m11.11/s1.
What are the key properties of (4R)-6-(1-benzyl-5-methylpyrazol-3-yl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-6-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;6-(2-isoquinolin-1-ylacetyl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(1,3,3-trimethyl-2-oxoindol-6-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
(4R)-6-(1-benzyl-5-methylpyrazol-3-yl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-6-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;6-(2-isoquinolin-1-ylacetyl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(1,3,3-trimethyl-2-oxoindol-6-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one has a molecular weight of 1617.97 g/mol, XLogP of 17.77, 10 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-(1-benzyl-5-methylpyrazol-3-yl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-6-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;6-(2-isoquinolin-1-ylacetyl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(1,3,3-trimethyl-2-oxoindol-6-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 161108432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).