(2R)-8-(cyclohexylmethoxy)-2-methyl-3,5-dihydro-2H-1-benzoxepin-4-one;(4R)-6-(3-ethylsulfonylphenyl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-6-[3-(methoxymethyl)phenyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-[5-methyl-1-(1-phenylethyl)pyrazol-4-yl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(3-methylsulfonylphenyl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(2-oxo-1,3-dihydroindol-6-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one

C111H123N13O14S2 — CID 158354331

IUPAC(2R)-8-(cyclohexylmethoxy)-2-methyl-3,5-dihydro-2H-1-benzoxepin-4-one;(4R)-6-(3-ethylsulfonylphenyl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-6-[3-(methoxymethyl)phenyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-[5-methyl-1-(1-phenylethyl)pyrazol-4-yl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(3-methylsulfonylphenyl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(2-oxo-1,3-dihydroindol-6-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
SMILESCCS(=O)(=O)c1cccc(-c2cccc3c2N[C@H](C)CC(=O)N3)c1.COCc1cccc(-c2cccc3c2N[C@H](C)CC(=O)N3)c1.C[C@@H]1CC(=O)Cc2ccc(OCC3CCCCC3)cc2O1.C[C@@H]1CC(=O)Nc2cccc(-c3ccc4c(c3)NC(=O)C4)c2N1.C[C@@H]1CC(=O)Nc2cccc(-c3cccc(S(C)(=O)=O)c3)c2N1.Cc1c(-c2cccc3c2N[C@H](C)CC(=O)N3)cnn1C(C)c1ccccc1
InChIInChI=1S/C22H24N4O.C18H17N3O2.C18H20N2O3S.C18H20N2O2.C18H24O3.C17H18N2O3S/c1-14-12-21(27)25-20-11-7-10-18(22(20)24-14)19-13-23-26(16(19)3)15(2)17-8-5-4-6-9-17;1-10-7-16(22)20-14-4-2-3-13(18(14)19-10)11-5-6-12-9-17(23)21-15(12)8-11;1-3-24(22,23)14-7-4-6-13(11-14)15-8-5-9-16-18(15)19-12(2)10-17(21)20-16;1-12-9-17(21)20-16-8-4-7-15(18(16)19-12)14-6-3-5-13(10-14)11-22-2;1-13-9-16(19)10-15-7-8-17(11-18(15)21-13)20-12-14-5-3-2-4-6-14;1-11-9-16(20)19-15-8-4-7-14(17(15)18-11)12-5-3-6-13(10-12)23(2,21)22/h4-11,13-15,24H,12H2,1-3H3,(H,25,27);2-6,8,10,19H,7,9H2,1H3,(H,20,22)(H,21,23);4-9,11-12,19H,3,10H2,1-2H3,(H,20,21);3-8,10,12,19H,9,11H2,1-2H3,(H,20,21);7-8,11,13-14H,2-6,9-10,12H2,1H3;3-8,10-11,18H,9H2,1-2H3,(H,19,20)/t14-,15?;10-;2*12-;13-;11-/m111111/s1
InChIKeyGSRREFAIRWEGLT-SVAUDMMISA-N
MW1927.42 g/mol
LogP21.36
Rot. Bonds15

About (2R)-8-(cyclohexylmethoxy)-2-methyl-3,5-dihydro-2H-1-benzoxepin-4-one;(4R)-6-(3-ethylsulfonylphenyl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-6-[3-(methoxymethyl)phenyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-[5-methyl-1-(1-phenylethyl)pyrazol-4-yl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(3-methylsulfonylphenyl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(2-oxo-1,3-dihydroindol-6-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one

(2R)-8-(cyclohexylmethoxy)-2-methyl-3,5-dihydro-2H-1-benzoxepin-4-one;(4R)-6-(3-ethylsulfonylphenyl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-6-[3-(methoxymethyl)phenyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-[5-methyl-1-(1-phenylethyl)pyrazol-4-yl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(3-methylsulfonylphenyl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(2-oxo-1,3-dihydroindol-6-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one (PubChem CID 158354331) has the molecular formula C111H123N13O14S2 and a molecular weight of 1927.42 g/mol. Its IUPAC name is (2R)-8-(cyclohexylmethoxy)-2-methyl-3,5-dihydro-2H-1-benzoxepin-4-one;(4R)-6-(3-ethylsulfonylphenyl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-6-[3-(methoxymethyl)phenyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-[5-methyl-1-(1-phenylethyl)pyrazol-4-yl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(3-methylsulfonylphenyl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(2-oxo-1,3-dihydroindol-6-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name(2R)-8-(cyclohexylmethoxy)-2-methyl-3,5-dihydro-2H-1-benzoxepin-4-one;(4R)-6-(3-ethylsulfonylphenyl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-6-[3-(methoxymethyl)phenyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-[5-methyl-1-(1-phenylethyl)pyrazol-4-yl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(3-methylsulfonylphenyl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(2-oxo-1,3-dihydroindol-6-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
PubChem CID158354331
Molecular FormulaC111H123N13O14S2
Molecular Weight1927.42 g/mol
Exact Mass1925.88
IUPAC Name(2R)-8-(cyclohexylmethoxy)-2-methyl-3,5-dihydro-2H-1-benzoxepin-4-one;(4R)-6-(3-ethylsulfonylphenyl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-6-[3-(methoxymethyl)phenyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-[5-methyl-1-(1-phenylethyl)pyrazol-4-yl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(3-methylsulfonylphenyl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(2-oxo-1,3-dihydroindol-6-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
SMILESCCS(=O)(=O)c1cccc(-c2cccc3c2N[C@H](C)CC(=O)N3)c1.COCc1cccc(-c2cccc3c2N[C@H](C)CC(=O)N3)c1.C[C@@H]1CC(=O)Cc2ccc(OCC3CCCCC3)cc2O1.C[C@@H]1CC(=O)Nc2cccc(-c3ccc4c(c3)NC(=O)C4)c2N1.C[C@@H]1CC(=O)Nc2cccc(-c3cccc(S(C)(=O)=O)c3)c2N1.Cc1c(-c2cccc3c2N[C@H](C)CC(=O)N3)cnn1C(C)c1ccccc1
InChIInChI=1S/C22H24N4O.C18H17N3O2.C18H20N2O3S.C18H20N2O2.C18H24O3.C17H18N2O3S/c1-14-12-21(27)25-20-11-7-10-18(22(20)24-14)19-13-23-26(16(19)3)15(2)17-8-5-4-6-9-17;1-10-7-16(22)20-14-4-2-3-13(18(14)19-10)11-5-6-12-9-17(23)21-15(12)8-11;1-3-24(22,23)14-7-4-6-13(11-14)15-8-5-9-16-18(15)19-12(2)10-17(21)20-16;1-12-9-17(21)20-16-8-4-7-15(18(16)19-12)14-6-3-5-13(10-14)11-22-2;1-13-9-16(19)10-15-7-8-17(11-18(15)21-13)20-12-14-5-3-2-4-6-14;1-11-9-16(20)19-15-8-4-7-14(17(15)18-11)12-5-3-6-13(10-12)23(2,21)22/h4-11,13-15,24H,12H2,1-3H3,(H,25,27);2-6,8,10,19H,7,9H2,1H3,(H,20,22)(H,21,23);4-9,11-12,19H,3,10H2,1-2H3,(H,20,21);3-8,10,12,19H,9,11H2,1-2H3,(H,20,21);7-8,11,13-14H,2-6,9-10,12H2,1H3;3-8,10-11,18H,9H2,1-2H3,(H,19,20)/t14-,15?;10-;2*12-;13-;11-/m111111/s1
InChIKeyGSRREFAIRWEGLT-SVAUDMMISA-N
XLogP21.36
TPSA365.61 Ų
H-Bond Donors11
H-Bond Acceptors21
Rotatable Bonds15
Heavy Atoms140
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001927.42
LogP ≤ 521.36
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1021

Analyze (2R)-8-(cyclohexylmethoxy)-2-methyl-3,5-dihydro-2H-1-benzoxepin-4-one;(4R)-6-(3-ethylsulfonylphenyl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-6-[3-(methoxymethyl)phenyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-[5-methyl-1-(1-phenylethyl)pyrazol-4-yl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(3-methylsulfonylphenyl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(2-oxo-1,3-dihydroindol-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 (2R)-8-(cyclohexylmethoxy)-2-methyl-3,5-dihydro-2H-1-benzoxepin-4-one;(4R)-6-(3-ethylsulfonylphenyl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-6-[3-(methoxymethyl)phenyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-[5-methyl-1-(1-phenylethyl)pyrazol-4-yl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(3-methylsulfonylphenyl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(2-oxo-1,3-dihydroindol-6-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The IUPAC name of (2R)-8-(cyclohexylmethoxy)-2-methyl-3,5-dihydro-2H-1-benzoxepin-4-one;(4R)-6-(3-ethylsulfonylphenyl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-6-[3-(methoxymethyl)phenyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-[5-methyl-1-(1-phenylethyl)pyrazol-4-yl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(3-methylsulfonylphenyl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(2-oxo-1,3-dihydroindol-6-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one (CID 158354331) is (2R)-8-(cyclohexylmethoxy)-2-methyl-3,5-dihydro-2H-1-benzoxepin-4-one;(4R)-6-(3-ethylsulfonylphenyl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-6-[3-(methoxymethyl)phenyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-[5-methyl-1-(1-phenylethyl)pyrazol-4-yl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(3-methylsulfonylphenyl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(2-oxo-1,3-dihydroindol-6-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for (2R)-8-(cyclohexylmethoxy)-2-methyl-3,5-dihydro-2H-1-benzoxepin-4-one;(4R)-6-(3-ethylsulfonylphenyl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-6-[3-(methoxymethyl)phenyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-[5-methyl-1-(1-phenylethyl)pyrazol-4-yl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(3-methylsulfonylphenyl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(2-oxo-1,3-dihydroindol-6-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The canonical SMILES for (2R)-8-(cyclohexylmethoxy)-2-methyl-3,5-dihydro-2H-1-benzoxepin-4-one;(4R)-6-(3-ethylsulfonylphenyl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-6-[3-(methoxymethyl)phenyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-[5-methyl-1-(1-phenylethyl)pyrazol-4-yl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(3-methylsulfonylphenyl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(2-oxo-1,3-dihydroindol-6-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one is CCS(=O)(=O)c1cccc(-c2cccc3c2N[C@H](C)CC(=O)N3)c1.COCc1cccc(-c2cccc3c2N[C@H](C)CC(=O)N3)c1.C[C@@H]1CC(=O)Cc2ccc(OCC3CCCCC3)cc2O1.C[C@@H]1CC(=O)Nc2cccc(-c3ccc4c(c3)NC(=O)C4)c2N1.C[C@@H]1CC(=O)Nc2cccc(-c3cccc(S(C)(=O)=O)c3)c2N1.Cc1c(-c2cccc3c2N[C@H](C)CC(=O)N3)cnn1C(C)c1ccccc1.
What is the InChIKey of (2R)-8-(cyclohexylmethoxy)-2-methyl-3,5-dihydro-2H-1-benzoxepin-4-one;(4R)-6-(3-ethylsulfonylphenyl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-6-[3-(methoxymethyl)phenyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-[5-methyl-1-(1-phenylethyl)pyrazol-4-yl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(3-methylsulfonylphenyl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(2-oxo-1,3-dihydroindol-6-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The InChIKey is GSRREFAIRWEGLT-SVAUDMMISA-N. The full InChI is InChI=1S/C22H24N4O.C18H17N3O2.C18H20N2O3S.C18H20N2O2.C18H24O3.C17H18N2O3S/c1-14-12-21(27)25-20-11-7-10-18(22(20)24-14)19-13-23-26(16(19)3)15(2)17-8-5-4-6-9-17;1-10-7-16(22)20-14-4-2-3-13(18(14)19-10)11-5-6-12-9-17(23)21-15(12)8-11;1-3-24(22,23)14-7-4-6-13(11-14)15-8-5-9-16-18(15)19-12(2)10-17(21)20-16;1-12-9-17(21)20-16-8-4-7-15(18(16)19-12)14-6-3-5-13(10-14)11-22-2;1-13-9-16(19)10-15-7-8-17(11-18(15)21-13)20-12-14-5-3-2-4-6-14;1-11-9-16(20)19-15-8-4-7-14(17(15)18-11)12-5-3-6-13(10-12)23(2,21)22/h4-11,13-15,24H,12H2,1-3H3,(H,25,27);2-6,8,10,19H,7,9H2,1H3,(H,20,22)(H,21,23);4-9,11-12,19H,3,10H2,1-2H3,(H,20,21);3-8,10,12,19H,9,11H2,1-2H3,(H,20,21);7-8,11,13-14H,2-6,9-10,12H2,1H3;3-8,10-11,18H,9H2,1-2H3,(H,19,20)/t14-,15?;10-;2*12-;13-;11-/m111111/s1.
What are the key properties of (2R)-8-(cyclohexylmethoxy)-2-methyl-3,5-dihydro-2H-1-benzoxepin-4-one;(4R)-6-(3-ethylsulfonylphenyl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-6-[3-(methoxymethyl)phenyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-[5-methyl-1-(1-phenylethyl)pyrazol-4-yl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(3-methylsulfonylphenyl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(2-oxo-1,3-dihydroindol-6-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
(2R)-8-(cyclohexylmethoxy)-2-methyl-3,5-dihydro-2H-1-benzoxepin-4-one;(4R)-6-(3-ethylsulfonylphenyl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-6-[3-(methoxymethyl)phenyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-[5-methyl-1-(1-phenylethyl)pyrazol-4-yl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(3-methylsulfonylphenyl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(2-oxo-1,3-dihydroindol-6-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one has a molecular weight of 1927.42 g/mol, XLogP of 21.36, 15 rotatable bonds, 11 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-8-(cyclohexylmethoxy)-2-methyl-3,5-dihydro-2H-1-benzoxepin-4-one;(4R)-6-(3-ethylsulfonylphenyl)-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-6-[3-(methoxymethyl)phenyl]-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-[5-methyl-1-(1-phenylethyl)pyrazol-4-yl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(3-methylsulfonylphenyl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one;(4R)-4-methyl-6-(2-oxo-1,3-dihydroindol-6-yl)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 158354331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).