(2R)-9-[1-(benzenesulfonyl)indol-2-yl]-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one;(2R)-9-[1-(4-methoxyphenyl)ethenyl]-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one;(2R)-2-methyl-8-(2-methylpropoxy)-3,5-dihydro-2H-1,5-benzoxazepin-4-one;(2R)-2-methyl-9-[1-(2-phenylethyl)indol-2-yl]-1,2,3,5-tetrahydro-1-benzazepin-4-one;(4R)-4-methyl-6-(1-propan-2-ylpyrazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(2R)-2-methyl-8-(pyridin-4-ylmethoxy)-3,5-dihydro-2H-1,5-benzoxazepin-4-one

C116H120N12O15S — CID 157140806

IUPAC(2R)-9-[1-(benzenesulfonyl)indol-2-yl]-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one;(2R)-9-[1-(4-methoxyphenyl)ethenyl]-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one;(2R)-2-methyl-8-(2-methylpropoxy)-3,5-dihydro-2H-1,5-benzoxazepin-4-one;(2R)-2-methyl-9-[1-(2-phenylethyl)indol-2-yl]-1,2,3,5-tetrahydro-1-benzazepin-4-one;(4R)-4-methyl-6-(1-propan-2-ylpyrazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(2R)-2-methyl-8-(pyridin-4-ylmethoxy)-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESC=C(c1ccc(OC)cc1)c1cccc2c1O[C@H](C)CC(=O)N2.CC(C)COc1ccc2c(c1)O[C@H](C)CC(=O)N2.CC(C)n1cc(-c2cccc3c2N[C@H](C)CC(=O)N3)cn1.C[C@@H]1CC(=O)Cc2cccc(-c3cc4ccccc4n3CCc3ccccc3)c2N1.C[C@@H]1CC(=O)Nc2ccc(OCc3ccncc3)cc2O1.C[C@@H]1CC(=O)Nc2cccc(-c3cc4ccccc4n3S(=O)(=O)c3ccccc3)c2O1
InChIInChI=1S/C27H26N2O.C24H20N2O4S.C19H19NO3.C16H20N4O.C16H16N2O3.C14H19NO3/c1-19-16-23(30)17-22-11-7-12-24(27(22)28-19)26-18-21-10-5-6-13-25(21)29(26)15-14-20-8-3-2-4-9-20;1-16-14-23(27)25-20-12-7-11-19(24(20)30-16)22-15-17-8-5-6-13-21(17)26(22)31(28,29)18-9-3-2-4-10-18;1-12-11-18(21)20-17-6-4-5-16(19(17)23-12)13(2)14-7-9-15(22-3)10-8-14;1-10(2)20-9-12(8-17-20)13-5-4-6-14-16(13)18-11(3)7-15(21)19-14;1-11-8-16(19)18-14-3-2-13(9-15(14)21-11)20-10-12-4-6-17-7-5-12;1-9(2)8-17-11-4-5-12-13(7-11)18-10(3)6-14(16)15-12/h2-13,18-19,28H,14-17H2,1H3;2-13,15-16H,14H2,1H3,(H,25,27);4-10,12H,2,11H2,1,3H3,(H,20,21);4-6,8-11,18H,7H2,1-3H3,(H,19,21);2-7,9,11H,8,10H2,1H3,(H,18,19);4-5,7,9-10H,6,8H2,1-3H3,(H,15,16)/t19-;16-;12-;2*11-;10-/m111111/s1
InChIKeyAKDVYFAANUAJNZ-BCEWFBEBSA-N
MW1954.37 g/mol
LogP23.26
Rot. Bonds18

About (2R)-9-[1-(benzenesulfonyl)indol-2-yl]-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one;(2R)-9-[1-(4-methoxyphenyl)ethenyl]-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one;(2R)-2-methyl-8-(2-methylpropoxy)-3,5-dihydro-2H-1,5-benzoxazepin-4-one;(2R)-2-methyl-9-[1-(2-phenylethyl)indol-2-yl]-1,2,3,5-tetrahydro-1-benzazepin-4-one;(4R)-4-methyl-6-(1-propan-2-ylpyrazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(2R)-2-methyl-8-(pyridin-4-ylmethoxy)-3,5-dihydro-2H-1,5-benzoxazepin-4-one

(2R)-9-[1-(benzenesulfonyl)indol-2-yl]-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one;(2R)-9-[1-(4-methoxyphenyl)ethenyl]-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one;(2R)-2-methyl-8-(2-methylpropoxy)-3,5-dihydro-2H-1,5-benzoxazepin-4-one;(2R)-2-methyl-9-[1-(2-phenylethyl)indol-2-yl]-1,2,3,5-tetrahydro-1-benzazepin-4-one;(4R)-4-methyl-6-(1-propan-2-ylpyrazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(2R)-2-methyl-8-(pyridin-4-ylmethoxy)-3,5-dihydro-2H-1,5-benzoxazepin-4-one (PubChem CID 157140806) has the molecular formula C116H120N12O15S and a molecular weight of 1954.37 g/mol. Its IUPAC name is (2R)-9-[1-(benzenesulfonyl)indol-2-yl]-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one;(2R)-9-[1-(4-methoxyphenyl)ethenyl]-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one;(2R)-2-methyl-8-(2-methylpropoxy)-3,5-dihydro-2H-1,5-benzoxazepin-4-one;(2R)-2-methyl-9-[1-(2-phenylethyl)indol-2-yl]-1,2,3,5-tetrahydro-1-benzazepin-4-one;(4R)-4-methyl-6-(1-propan-2-ylpyrazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(2R)-2-methyl-8-(pyridin-4-ylmethoxy)-3,5-dihydro-2H-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name(2R)-9-[1-(benzenesulfonyl)indol-2-yl]-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one;(2R)-9-[1-(4-methoxyphenyl)ethenyl]-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one;(2R)-2-methyl-8-(2-methylpropoxy)-3,5-dihydro-2H-1,5-benzoxazepin-4-one;(2R)-2-methyl-9-[1-(2-phenylethyl)indol-2-yl]-1,2,3,5-tetrahydro-1-benzazepin-4-one;(4R)-4-methyl-6-(1-propan-2-ylpyrazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(2R)-2-methyl-8-(pyridin-4-ylmethoxy)-3,5-dihydro-2H-1,5-benzoxazepin-4-one
PubChem CID157140806
Molecular FormulaC116H120N12O15S
Molecular Weight1954.37 g/mol
Exact Mass1952.87
IUPAC Name(2R)-9-[1-(benzenesulfonyl)indol-2-yl]-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one;(2R)-9-[1-(4-methoxyphenyl)ethenyl]-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one;(2R)-2-methyl-8-(2-methylpropoxy)-3,5-dihydro-2H-1,5-benzoxazepin-4-one;(2R)-2-methyl-9-[1-(2-phenylethyl)indol-2-yl]-1,2,3,5-tetrahydro-1-benzazepin-4-one;(4R)-4-methyl-6-(1-propan-2-ylpyrazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(2R)-2-methyl-8-(pyridin-4-ylmethoxy)-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESC=C(c1ccc(OC)cc1)c1cccc2c1O[C@H](C)CC(=O)N2.CC(C)COc1ccc2c(c1)O[C@H](C)CC(=O)N2.CC(C)n1cc(-c2cccc3c2N[C@H](C)CC(=O)N3)cn1.C[C@@H]1CC(=O)Cc2cccc(-c3cc4ccccc4n3CCc3ccccc3)c2N1.C[C@@H]1CC(=O)Nc2ccc(OCc3ccncc3)cc2O1.C[C@@H]1CC(=O)Nc2cccc(-c3cc4ccccc4n3S(=O)(=O)c3ccccc3)c2O1
InChIInChI=1S/C27H26N2O.C24H20N2O4S.C19H19NO3.C16H20N4O.C16H16N2O3.C14H19NO3/c1-19-16-23(30)17-22-11-7-12-24(27(22)28-19)26-18-21-10-5-6-13-25(21)29(26)15-14-20-8-3-2-4-9-20;1-16-14-23(27)25-20-12-7-11-19(24(20)30-16)22-15-17-8-5-6-13-21(17)26(22)31(28,29)18-9-3-2-4-10-18;1-12-11-18(21)20-17-6-4-5-16(19(17)23-12)13(2)14-7-9-15(22-3)10-8-14;1-10(2)20-9-12(8-17-20)13-5-4-6-14-16(13)18-11(3)7-15(21)19-14;1-11-8-16(19)18-14-3-2-13(9-15(14)21-11)20-10-12-4-6-17-7-5-12;1-9(2)8-17-11-4-5-12-13(7-11)18-10(3)6-14(16)15-12/h2-13,18-19,28H,14-17H2,1H3;2-13,15-16H,14H2,1H3,(H,25,27);4-10,12H,2,11H2,1,3H3,(H,20,21);4-6,8-11,18H,7H2,1-3H3,(H,19,21);2-7,9,11H,8,10H2,1H3,(H,18,19);4-5,7,9-10H,6,8H2,1-3H3,(H,15,16)/t19-;16-;12-;2*11-;10-/m111111/s1
InChIKeyAKDVYFAANUAJNZ-BCEWFBEBSA-N
XLogP23.26
TPSA325.95 Ų
H-Bond Donors7
H-Bond Acceptors22
Rotatable Bonds18
Heavy Atoms144
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001954.37
LogP ≤ 523.26
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1022

Analyze (2R)-9-[1-(benzenesulfonyl)indol-2-yl]-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one;(2R)-9-[1-(4-methoxyphenyl)ethenyl]-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one;(2R)-2-methyl-8-(2-methylpropoxy)-3,5-dihydro-2H-1,5-benzoxazepin-4-one;(2R)-2-methyl-9-[1-(2-phenylethyl)indol-2-yl]-1,2,3,5-tetrahydro-1-benzazepin-4-one;(4R)-4-methyl-6-(1-propan-2-ylpyrazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(2R)-2-methyl-8-(pyridin-4-ylmethoxy)-3,5-dihydro-2H-1,5-benzoxazepin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-9-[1-(benzenesulfonyl)indol-2-yl]-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one;(2R)-9-[1-(4-methoxyphenyl)ethenyl]-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one;(2R)-2-methyl-8-(2-methylpropoxy)-3,5-dihydro-2H-1,5-benzoxazepin-4-one;(2R)-2-methyl-9-[1-(2-phenylethyl)indol-2-yl]-1,2,3,5-tetrahydro-1-benzazepin-4-one;(4R)-4-methyl-6-(1-propan-2-ylpyrazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(2R)-2-methyl-8-(pyridin-4-ylmethoxy)-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The IUPAC name of (2R)-9-[1-(benzenesulfonyl)indol-2-yl]-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one;(2R)-9-[1-(4-methoxyphenyl)ethenyl]-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one;(2R)-2-methyl-8-(2-methylpropoxy)-3,5-dihydro-2H-1,5-benzoxazepin-4-one;(2R)-2-methyl-9-[1-(2-phenylethyl)indol-2-yl]-1,2,3,5-tetrahydro-1-benzazepin-4-one;(4R)-4-methyl-6-(1-propan-2-ylpyrazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(2R)-2-methyl-8-(pyridin-4-ylmethoxy)-3,5-dihydro-2H-1,5-benzoxazepin-4-one (CID 157140806) is (2R)-9-[1-(benzenesulfonyl)indol-2-yl]-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one;(2R)-9-[1-(4-methoxyphenyl)ethenyl]-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one;(2R)-2-methyl-8-(2-methylpropoxy)-3,5-dihydro-2H-1,5-benzoxazepin-4-one;(2R)-2-methyl-9-[1-(2-phenylethyl)indol-2-yl]-1,2,3,5-tetrahydro-1-benzazepin-4-one;(4R)-4-methyl-6-(1-propan-2-ylpyrazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(2R)-2-methyl-8-(pyridin-4-ylmethoxy)-3,5-dihydro-2H-1,5-benzoxazepin-4-one.
What is the SMILES notation for (2R)-9-[1-(benzenesulfonyl)indol-2-yl]-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one;(2R)-9-[1-(4-methoxyphenyl)ethenyl]-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one;(2R)-2-methyl-8-(2-methylpropoxy)-3,5-dihydro-2H-1,5-benzoxazepin-4-one;(2R)-2-methyl-9-[1-(2-phenylethyl)indol-2-yl]-1,2,3,5-tetrahydro-1-benzazepin-4-one;(4R)-4-methyl-6-(1-propan-2-ylpyrazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(2R)-2-methyl-8-(pyridin-4-ylmethoxy)-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The canonical SMILES for (2R)-9-[1-(benzenesulfonyl)indol-2-yl]-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one;(2R)-9-[1-(4-methoxyphenyl)ethenyl]-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one;(2R)-2-methyl-8-(2-methylpropoxy)-3,5-dihydro-2H-1,5-benzoxazepin-4-one;(2R)-2-methyl-9-[1-(2-phenylethyl)indol-2-yl]-1,2,3,5-tetrahydro-1-benzazepin-4-one;(4R)-4-methyl-6-(1-propan-2-ylpyrazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(2R)-2-methyl-8-(pyridin-4-ylmethoxy)-3,5-dihydro-2H-1,5-benzoxazepin-4-one is C=C(c1ccc(OC)cc1)c1cccc2c1O[C@H](C)CC(=O)N2.CC(C)COc1ccc2c(c1)O[C@H](C)CC(=O)N2.CC(C)n1cc(-c2cccc3c2N[C@H](C)CC(=O)N3)cn1.C[C@@H]1CC(=O)Cc2cccc(-c3cc4ccccc4n3CCc3ccccc3)c2N1.C[C@@H]1CC(=O)Nc2ccc(OCc3ccncc3)cc2O1.C[C@@H]1CC(=O)Nc2cccc(-c3cc4ccccc4n3S(=O)(=O)c3ccccc3)c2O1.
What is the InChIKey of (2R)-9-[1-(benzenesulfonyl)indol-2-yl]-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one;(2R)-9-[1-(4-methoxyphenyl)ethenyl]-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one;(2R)-2-methyl-8-(2-methylpropoxy)-3,5-dihydro-2H-1,5-benzoxazepin-4-one;(2R)-2-methyl-9-[1-(2-phenylethyl)indol-2-yl]-1,2,3,5-tetrahydro-1-benzazepin-4-one;(4R)-4-methyl-6-(1-propan-2-ylpyrazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(2R)-2-methyl-8-(pyridin-4-ylmethoxy)-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The InChIKey is AKDVYFAANUAJNZ-BCEWFBEBSA-N. The full InChI is InChI=1S/C27H26N2O.C24H20N2O4S.C19H19NO3.C16H20N4O.C16H16N2O3.C14H19NO3/c1-19-16-23(30)17-22-11-7-12-24(27(22)28-19)26-18-21-10-5-6-13-25(21)29(26)15-14-20-8-3-2-4-9-20;1-16-14-23(27)25-20-12-7-11-19(24(20)30-16)22-15-17-8-5-6-13-21(17)26(22)31(28,29)18-9-3-2-4-10-18;1-12-11-18(21)20-17-6-4-5-16(19(17)23-12)13(2)14-7-9-15(22-3)10-8-14;1-10(2)20-9-12(8-17-20)13-5-4-6-14-16(13)18-11(3)7-15(21)19-14;1-11-8-16(19)18-14-3-2-13(9-15(14)21-11)20-10-12-4-6-17-7-5-12;1-9(2)8-17-11-4-5-12-13(7-11)18-10(3)6-14(16)15-12/h2-13,18-19,28H,14-17H2,1H3;2-13,15-16H,14H2,1H3,(H,25,27);4-10,12H,2,11H2,1,3H3,(H,20,21);4-6,8-11,18H,7H2,1-3H3,(H,19,21);2-7,9,11H,8,10H2,1H3,(H,18,19);4-5,7,9-10H,6,8H2,1-3H3,(H,15,16)/t19-;16-;12-;2*11-;10-/m111111/s1.
What are the key properties of (2R)-9-[1-(benzenesulfonyl)indol-2-yl]-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one;(2R)-9-[1-(4-methoxyphenyl)ethenyl]-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one;(2R)-2-methyl-8-(2-methylpropoxy)-3,5-dihydro-2H-1,5-benzoxazepin-4-one;(2R)-2-methyl-9-[1-(2-phenylethyl)indol-2-yl]-1,2,3,5-tetrahydro-1-benzazepin-4-one;(4R)-4-methyl-6-(1-propan-2-ylpyrazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(2R)-2-methyl-8-(pyridin-4-ylmethoxy)-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
(2R)-9-[1-(benzenesulfonyl)indol-2-yl]-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one;(2R)-9-[1-(4-methoxyphenyl)ethenyl]-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one;(2R)-2-methyl-8-(2-methylpropoxy)-3,5-dihydro-2H-1,5-benzoxazepin-4-one;(2R)-2-methyl-9-[1-(2-phenylethyl)indol-2-yl]-1,2,3,5-tetrahydro-1-benzazepin-4-one;(4R)-4-methyl-6-(1-propan-2-ylpyrazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(2R)-2-methyl-8-(pyridin-4-ylmethoxy)-3,5-dihydro-2H-1,5-benzoxazepin-4-one has a molecular weight of 1954.37 g/mol, XLogP of 23.26, 18 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-9-[1-(benzenesulfonyl)indol-2-yl]-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one;(2R)-9-[1-(4-methoxyphenyl)ethenyl]-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one;(2R)-2-methyl-8-(2-methylpropoxy)-3,5-dihydro-2H-1,5-benzoxazepin-4-one;(2R)-2-methyl-9-[1-(2-phenylethyl)indol-2-yl]-1,2,3,5-tetrahydro-1-benzazepin-4-one;(4R)-4-methyl-6-(1-propan-2-ylpyrazol-4-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(2R)-2-methyl-8-(pyridin-4-ylmethoxy)-3,5-dihydro-2H-1,5-benzoxazepin-4-one is sourced from PubChem (CID 157140806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).