(4R)-4-methyl-6-(2-methylindazol-5-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(1-methyl-6-methylsulfonylindol-2-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;4-methyl-6-[2-(5-methyl-3-pyridinyl)acetyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-7-(1-phenylethoxy)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one

C95H101N15O10S — CID 157347896

IUPAC(4R)-4-methyl-6-(2-methylindazol-5-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(1-methyl-6-methylsulfonylindol-2-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;4-methyl-6-[2-(5-methyl-3-pyridinyl)acetyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-7-(1-phenylethoxy)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
SMILESCC(Oc1ccc2c(c1)N[C@H](C)CC(=O)N2)c1ccccc1.C[C@@H]1CC(=O)Nc2cccc(-c3cc4ccc(S(C)(=O)=O)cc4n3C)c2N1.C[C@@H]1CC(=O)Nc2cccc(-c3ccc4c(c3)C(C)(C)C(=O)N4C)c2N1.C[C@@H]1CC(=O)Nc2cccc(-c3ccc4nn(C)cc4c3)c2N1.Cc1cncc(CC(=O)c2cccc3c2NC(C)CC(=O)N3)c1
InChIInChI=1S/C21H23N3O2.C20H21N3O3S.C18H18N4O.C18H19N3O2.C18H20N2O2/c1-12-10-18(25)23-16-7-5-6-14(19(16)22-12)13-8-9-17-15(11-13)21(2,3)20(26)24(17)4;1-12-9-19(24)22-16-6-4-5-15(20(16)21-12)18-10-13-7-8-14(27(3,25)26)11-17(13)23(18)2;1-11-8-17(23)20-16-5-3-4-14(18(16)19-11)12-6-7-15-13(9-12)10-22(2)21-15;1-11-6-13(10-19-9-11)8-16(22)14-4-3-5-15-18(14)20-12(2)7-17(23)21-15;1-12-10-18(21)20-16-9-8-15(11-17(16)19-12)22-13(2)14-6-4-3-5-7-14/h5-9,11-12,22H,10H2,1-4H3,(H,23,25);4-8,10-12,21H,9H2,1-3H3,(H,22,24);3-7,9-11,19H,8H2,1-2H3,(H,20,23);3-6,9-10,12,20H,7-8H2,1-2H3,(H,21,23);3-9,11-13,19H,10H2,1-2H3,(H,20,21)/t2*12-;11-;;12-,13?/m111.1/s1
InChIKeyBHENGWPOGFMFGV-YUCBMTBSSA-N
MW1645.01 g/mol
LogP17.45
Rot. Bonds10

About (4R)-4-methyl-6-(2-methylindazol-5-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(1-methyl-6-methylsulfonylindol-2-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;4-methyl-6-[2-(5-methyl-3-pyridinyl)acetyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-7-(1-phenylethoxy)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one

(4R)-4-methyl-6-(2-methylindazol-5-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(1-methyl-6-methylsulfonylindol-2-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;4-methyl-6-[2-(5-methyl-3-pyridinyl)acetyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-7-(1-phenylethoxy)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one (PubChem CID 157347896) has the molecular formula C95H101N15O10S and a molecular weight of 1645.01 g/mol. Its IUPAC name is (4R)-4-methyl-6-(2-methylindazol-5-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(1-methyl-6-methylsulfonylindol-2-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;4-methyl-6-[2-(5-methyl-3-pyridinyl)acetyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-7-(1-phenylethoxy)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name(4R)-4-methyl-6-(2-methylindazol-5-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(1-methyl-6-methylsulfonylindol-2-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;4-methyl-6-[2-(5-methyl-3-pyridinyl)acetyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-7-(1-phenylethoxy)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
PubChem CID157347896
Molecular FormulaC95H101N15O10S
Molecular Weight1645.01 g/mol
Exact Mass1643.76
IUPAC Name(4R)-4-methyl-6-(2-methylindazol-5-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(1-methyl-6-methylsulfonylindol-2-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;4-methyl-6-[2-(5-methyl-3-pyridinyl)acetyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-7-(1-phenylethoxy)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
SMILESCC(Oc1ccc2c(c1)N[C@H](C)CC(=O)N2)c1ccccc1.C[C@@H]1CC(=O)Nc2cccc(-c3cc4ccc(S(C)(=O)=O)cc4n3C)c2N1.C[C@@H]1CC(=O)Nc2cccc(-c3ccc4c(c3)C(C)(C)C(=O)N4C)c2N1.C[C@@H]1CC(=O)Nc2cccc(-c3ccc4nn(C)cc4c3)c2N1.Cc1cncc(CC(=O)c2cccc3c2NC(C)CC(=O)N3)c1
InChIInChI=1S/C21H23N3O2.C20H21N3O3S.C18H18N4O.C18H19N3O2.C18H20N2O2/c1-12-10-18(25)23-16-7-5-6-14(19(16)22-12)13-8-9-17-15(11-13)21(2,3)20(26)24(17)4;1-12-9-19(24)22-16-6-4-5-15(20(16)21-12)18-10-13-7-8-14(27(3,25)26)11-17(13)23(18)2;1-11-8-17(23)20-16-5-3-4-14(18(16)19-11)12-6-7-15-13(9-12)10-22(2)21-15;1-11-6-13(10-19-9-11)8-16(22)14-4-3-5-15-18(14)20-12(2)7-17(23)21-15;1-12-10-18(21)20-16-9-8-15(11-17(16)19-12)22-13(2)14-6-4-3-5-7-14/h5-9,11-12,22H,10H2,1-4H3,(H,23,25);4-8,10-12,21H,9H2,1-3H3,(H,22,24);3-7,9-11,19H,8H2,1-2H3,(H,20,23);3-6,9-10,12,20H,7-8H2,1-2H3,(H,21,23);3-9,11-13,19H,10H2,1-2H3,(H,20,21)/t2*12-;11-;;12-,13?/m111.1/s1
InChIKeyBHENGWPOGFMFGV-YUCBMTBSSA-N
XLogP17.45
TPSA322.04 Ų
H-Bond Donors10
H-Bond Acceptors19
Rotatable Bonds10
Heavy Atoms121
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001645.01
LogP ≤ 517.45
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1019

Analyze (4R)-4-methyl-6-(2-methylindazol-5-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(1-methyl-6-methylsulfonylindol-2-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;4-methyl-6-[2-(5-methyl-3-pyridinyl)acetyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-7-(1-phenylethoxy)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(1,3,3-trimethyl-2-oxoindol-5-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)-4-methyl-6-(2-methylindazol-5-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(1-methyl-6-methylsulfonylindol-2-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;4-methyl-6-[2-(5-methyl-3-pyridinyl)acetyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-7-(1-phenylethoxy)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The IUPAC name of (4R)-4-methyl-6-(2-methylindazol-5-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(1-methyl-6-methylsulfonylindol-2-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;4-methyl-6-[2-(5-methyl-3-pyridinyl)acetyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-7-(1-phenylethoxy)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one (CID 157347896) is (4R)-4-methyl-6-(2-methylindazol-5-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(1-methyl-6-methylsulfonylindol-2-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;4-methyl-6-[2-(5-methyl-3-pyridinyl)acetyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-7-(1-phenylethoxy)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for (4R)-4-methyl-6-(2-methylindazol-5-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(1-methyl-6-methylsulfonylindol-2-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;4-methyl-6-[2-(5-methyl-3-pyridinyl)acetyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-7-(1-phenylethoxy)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The canonical SMILES for (4R)-4-methyl-6-(2-methylindazol-5-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(1-methyl-6-methylsulfonylindol-2-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;4-methyl-6-[2-(5-methyl-3-pyridinyl)acetyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-7-(1-phenylethoxy)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one is CC(Oc1ccc2c(c1)N[C@H](C)CC(=O)N2)c1ccccc1.C[C@@H]1CC(=O)Nc2cccc(-c3cc4ccc(S(C)(=O)=O)cc4n3C)c2N1.C[C@@H]1CC(=O)Nc2cccc(-c3ccc4c(c3)C(C)(C)C(=O)N4C)c2N1.C[C@@H]1CC(=O)Nc2cccc(-c3ccc4nn(C)cc4c3)c2N1.Cc1cncc(CC(=O)c2cccc3c2NC(C)CC(=O)N3)c1.
What is the InChIKey of (4R)-4-methyl-6-(2-methylindazol-5-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(1-methyl-6-methylsulfonylindol-2-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;4-methyl-6-[2-(5-methyl-3-pyridinyl)acetyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-7-(1-phenylethoxy)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The InChIKey is BHENGWPOGFMFGV-YUCBMTBSSA-N. The full InChI is InChI=1S/C21H23N3O2.C20H21N3O3S.C18H18N4O.C18H19N3O2.C18H20N2O2/c1-12-10-18(25)23-16-7-5-6-14(19(16)22-12)13-8-9-17-15(11-13)21(2,3)20(26)24(17)4;1-12-9-19(24)22-16-6-4-5-15(20(16)21-12)18-10-13-7-8-14(27(3,25)26)11-17(13)23(18)2;1-11-8-17(23)20-16-5-3-4-14(18(16)19-11)12-6-7-15-13(9-12)10-22(2)21-15;1-11-6-13(10-19-9-11)8-16(22)14-4-3-5-15-18(14)20-12(2)7-17(23)21-15;1-12-10-18(21)20-16-9-8-15(11-17(16)19-12)22-13(2)14-6-4-3-5-7-14/h5-9,11-12,22H,10H2,1-4H3,(H,23,25);4-8,10-12,21H,9H2,1-3H3,(H,22,24);3-7,9-11,19H,8H2,1-2H3,(H,20,23);3-6,9-10,12,20H,7-8H2,1-2H3,(H,21,23);3-9,11-13,19H,10H2,1-2H3,(H,20,21)/t2*12-;11-;;12-,13?/m111.1/s1.
What are the key properties of (4R)-4-methyl-6-(2-methylindazol-5-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(1-methyl-6-methylsulfonylindol-2-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;4-methyl-6-[2-(5-methyl-3-pyridinyl)acetyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-7-(1-phenylethoxy)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
(4R)-4-methyl-6-(2-methylindazol-5-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(1-methyl-6-methylsulfonylindol-2-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;4-methyl-6-[2-(5-methyl-3-pyridinyl)acetyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-7-(1-phenylethoxy)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one has a molecular weight of 1645.01 g/mol, XLogP of 17.45, 10 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-methyl-6-(2-methylindazol-5-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(1-methyl-6-methylsulfonylindol-2-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;4-methyl-6-[2-(5-methyl-3-pyridinyl)acetyl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-7-(1-phenylethoxy)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(1,3,3-trimethyl-2-oxoindol-5-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 157347896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).