6-[(1,1-dioxothian-3-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;6-[(1,1-dioxothian-4-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;6-[(1-ethylazepan-2-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;6-[(1-ethylpiperidin-3-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;6-[(1-ethylpiperidin-4-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;8-(methylamino)-6-(oxan-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;8-(methylamino)-6-(oxepan-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;8-(methylamino)-6-(oxetan-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;8-(methylamino)-6-(oxiran-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;8-(methylamino)-6-(oxolan-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;8-(methylamino)-6-(thiepan-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one

C168H251N25O31S3 — CID 158607058

IUPAC6-[(1,1-dioxothian-3-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;6-[(1,1-dioxothian-4-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;6-[(1-ethylazepan-2-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;6-[(1-ethylpiperidin-3-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;6-[(1-ethylpiperidin-4-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;8-(methylamino)-6-(oxan-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;8-(methylamino)-6-(oxepan-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;8-(methylamino)-6-(oxetan-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;8-(methylamino)-6-(oxiran-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;8-(methylamino)-6-(oxolan-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;8-(methylamino)-6-(thiepan-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one
SMILESCCN1CCC(CN2CCc3ccoc3C(NC)C2=O)CC1.CCN1CCCC(CN2CCc3ccoc3C(NC)C2=O)C1.CCN1CCCCCC1CN1CCc2ccoc2C(NC)C1=O.CNC1C(=O)N(CC2CCCCCO2)CCc2ccoc21.CNC1C(=O)N(CC2CCCCCS2)CCc2ccoc21.CNC1C(=O)N(CC2CCCCO2)CCc2ccoc21.CNC1C(=O)N(CC2CCCO2)CCc2ccoc21.CNC1C(=O)N(CC2CCCS(=O)(=O)C2)CCc2ccoc21.CNC1C(=O)N(CC2CCO2)CCc2ccoc21.CNC1C(=O)N(CC2CCS(=O)(=O)CC2)CCc2ccoc21.CNC1C(=O)N(CC2CO2)CCc2ccoc21
InChIInChI=1S/C18H29N3O2.2C17H27N3O2.C16H24N2O3.C16H24N2O2S.2C15H22N2O4S.C15H22N2O3.C14H20N2O3.C13H18N2O3.C12H16N2O3/c1-3-20-10-6-4-5-7-15(20)13-21-11-8-14-9-12-23-17(14)16(19-2)18(21)22;1-3-19-8-4-13(5-9-19)12-20-10-6-14-7-11-22-16(14)15(18-2)17(20)21;1-3-19-8-4-5-13(11-19)12-20-9-6-14-7-10-22-16(14)15(18-2)17(20)21;1-17-14-15-12(7-10-21-15)6-8-18(16(14)19)11-13-5-3-2-4-9-20-13;1-17-14-15-12(7-9-20-15)6-8-18(16(14)19)11-13-5-3-2-4-10-21-13;1-16-13-14-12(3-7-21-14)2-6-17(15(13)18)10-11-4-8-22(19,20)9-5-11;1-16-13-14-12(5-7-21-14)4-6-17(15(13)18)9-11-3-2-8-22(19,20)10-11;1-16-13-14-11(6-9-20-14)5-7-17(15(13)18)10-12-4-2-3-8-19-12;1-15-12-13-10(5-8-19-13)4-6-16(14(12)17)9-11-3-2-7-18-11;1-14-11-12-9(3-6-18-12)2-5-15(13(11)16)8-10-4-7-17-10;1-13-10-11-8(3-5-16-11)2-4-14(12(10)15)6-9-7-17-9/h9,12,15-16,19H,3-8,10-11,13H2,1-2H3;7,11,13,15,18H,3-6,8-10,12H2,1-2H3;7,10,13,15,18H,3-6,8-9,11-12H2,1-2H3;7,10,13-14,17H,2-6,8-9,11H2,1H3;7,9,13-14,17H,2-6,8,10-11H2,1H3;3,7,11,13,16H,2,4-6,8-10H2,1H3;5,7,11,13,16H,2-4,6,8-10H2,1H3;6,9,12-13,16H,2-5,7-8,10H2,1H3;5,8,11-12,15H,2-4,6-7,9H2,1H3;3,6,10-11,14H,2,4-5,7-8H2,1H3;3,5,9-10,13H,2,4,6-7H2,1H3
InChIKeyHWJAMXMKACQYKT-UHFFFAOYSA-N
MW3213.20 g/mol
LogP15.12
Rot. Bonds36

About 6-[(1,1-dioxothian-3-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;6-[(1,1-dioxothian-4-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;6-[(1-ethylazepan-2-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;6-[(1-ethylpiperidin-3-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;6-[(1-ethylpiperidin-4-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;8-(methylamino)-6-(oxan-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;8-(methylamino)-6-(oxepan-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;8-(methylamino)-6-(oxetan-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;8-(methylamino)-6-(oxiran-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;8-(methylamino)-6-(oxolan-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;8-(methylamino)-6-(thiepan-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one

6-[(1,1-dioxothian-3-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;6-[(1,1-dioxothian-4-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;6-[(1-ethylazepan-2-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;6-[(1-ethylpiperidin-3-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;6-[(1-ethylpiperidin-4-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;8-(methylamino)-6-(oxan-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;8-(methylamino)-6-(oxepan-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;8-(methylamino)-6-(oxetan-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;8-(methylamino)-6-(oxiran-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;8-(methylamino)-6-(oxolan-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;8-(methylamino)-6-(thiepan-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one (PubChem CID 158607058) has the molecular formula C168H251N25O31S3 and a molecular weight of 3213.20 g/mol. Its IUPAC name is 6-[(1,1-dioxothian-3-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;6-[(1,1-dioxothian-4-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;6-[(1-ethylazepan-2-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;6-[(1-ethylpiperidin-3-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;6-[(1-ethylpiperidin-4-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;8-(methylamino)-6-(oxan-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;8-(methylamino)-6-(oxepan-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;8-(methylamino)-6-(oxetan-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;8-(methylamino)-6-(oxiran-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;8-(methylamino)-6-(oxolan-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;8-(methylamino)-6-(thiepan-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one.

Molecular Properties

Compound Name6-[(1,1-dioxothian-3-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;6-[(1,1-dioxothian-4-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;6-[(1-ethylazepan-2-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;6-[(1-ethylpiperidin-3-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;6-[(1-ethylpiperidin-4-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;8-(methylamino)-6-(oxan-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;8-(methylamino)-6-(oxepan-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;8-(methylamino)-6-(oxetan-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;8-(methylamino)-6-(oxiran-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;8-(methylamino)-6-(oxolan-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;8-(methylamino)-6-(thiepan-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one
PubChem CID158607058
Molecular FormulaC168H251N25O31S3
Molecular Weight3213.20 g/mol
Exact Mass3210.80
IUPAC Name6-[(1,1-dioxothian-3-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;6-[(1,1-dioxothian-4-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;6-[(1-ethylazepan-2-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;6-[(1-ethylpiperidin-3-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;6-[(1-ethylpiperidin-4-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;8-(methylamino)-6-(oxan-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;8-(methylamino)-6-(oxepan-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;8-(methylamino)-6-(oxetan-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;8-(methylamino)-6-(oxiran-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;8-(methylamino)-6-(oxolan-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;8-(methylamino)-6-(thiepan-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one
SMILESCCN1CCC(CN2CCc3ccoc3C(NC)C2=O)CC1.CCN1CCCC(CN2CCc3ccoc3C(NC)C2=O)C1.CCN1CCCCCC1CN1CCc2ccoc2C(NC)C1=O.CNC1C(=O)N(CC2CCCCCO2)CCc2ccoc21.CNC1C(=O)N(CC2CCCCCS2)CCc2ccoc21.CNC1C(=O)N(CC2CCCCO2)CCc2ccoc21.CNC1C(=O)N(CC2CCCO2)CCc2ccoc21.CNC1C(=O)N(CC2CCCS(=O)(=O)C2)CCc2ccoc21.CNC1C(=O)N(CC2CCO2)CCc2ccoc21.CNC1C(=O)N(CC2CCS(=O)(=O)CC2)CCc2ccoc21.CNC1C(=O)N(CC2CO2)CCc2ccoc21
InChIInChI=1S/C18H29N3O2.2C17H27N3O2.C16H24N2O3.C16H24N2O2S.2C15H22N2O4S.C15H22N2O3.C14H20N2O3.C13H18N2O3.C12H16N2O3/c1-3-20-10-6-4-5-7-15(20)13-21-11-8-14-9-12-23-17(14)16(19-2)18(21)22;1-3-19-8-4-13(5-9-19)12-20-10-6-14-7-11-22-16(14)15(18-2)17(20)21;1-3-19-8-4-5-13(11-19)12-20-9-6-14-7-10-22-16(14)15(18-2)17(20)21;1-17-14-15-12(7-10-21-15)6-8-18(16(14)19)11-13-5-3-2-4-9-20-13;1-17-14-15-12(7-9-20-15)6-8-18(16(14)19)11-13-5-3-2-4-10-21-13;1-16-13-14-12(3-7-21-14)2-6-17(15(13)18)10-11-4-8-22(19,20)9-5-11;1-16-13-14-12(5-7-21-14)4-6-17(15(13)18)9-11-3-2-8-22(19,20)10-11;1-16-13-14-11(6-9-20-14)5-7-17(15(13)18)10-12-4-2-3-8-19-12;1-15-12-13-10(5-8-19-13)4-6-16(14(12)17)9-11-3-2-7-18-11;1-14-11-12-9(3-6-18-12)2-5-15(13(11)16)8-10-4-7-17-10;1-13-10-11-8(3-5-16-11)2-4-14(12(10)15)6-9-7-17-9/h9,12,15-16,19H,3-8,10-11,13H2,1-2H3;7,11,13,15,18H,3-6,8-10,12H2,1-2H3;7,10,13,15,18H,3-6,8-9,11-12H2,1-2H3;7,10,13-14,17H,2-6,8-9,11H2,1H3;7,9,13-14,17H,2-6,8,10-11H2,1H3;3,7,11,13,16H,2,4-6,8-10H2,1H3;5,7,11,13,16H,2-4,6,8-10H2,1H3;6,9,12-13,16H,2-5,7-8,10H2,1H3;5,8,11-12,15H,2-4,6-7,9H2,1H3;3,6,10-11,14H,2,4-5,7-8H2,1H3;3,5,9-10,13H,2,4,6-7H2,1H3
InChIKeyHWJAMXMKACQYKT-UHFFFAOYSA-N
XLogP15.12
TPSA627.73 Ų
H-Bond Donors11
H-Bond Acceptors46
Rotatable Bonds36
Heavy Atoms227
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003213.20
LogP ≤ 515.12
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1046

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 6-[(1,1-dioxothian-3-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;6-[(1,1-dioxothian-4-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;6-[(1-ethylazepan-2-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;6-[(1-ethylpiperidin-3-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;6-[(1-ethylpiperidin-4-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;8-(methylamino)-6-(oxan-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;8-(methylamino)-6-(oxepan-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;8-(methylamino)-6-(oxetan-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;8-(methylamino)-6-(oxiran-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;8-(methylamino)-6-(oxolan-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;8-(methylamino)-6-(thiepan-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(1,1-dioxothian-3-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;6-[(1,1-dioxothian-4-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;6-[(1-ethylazepan-2-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;6-[(1-ethylpiperidin-3-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;6-[(1-ethylpiperidin-4-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;8-(methylamino)-6-(oxan-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;8-(methylamino)-6-(oxepan-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;8-(methylamino)-6-(oxetan-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;8-(methylamino)-6-(oxiran-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;8-(methylamino)-6-(oxolan-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;8-(methylamino)-6-(thiepan-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one?
The IUPAC name of 6-[(1,1-dioxothian-3-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;6-[(1,1-dioxothian-4-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;6-[(1-ethylazepan-2-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;6-[(1-ethylpiperidin-3-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;6-[(1-ethylpiperidin-4-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;8-(methylamino)-6-(oxan-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;8-(methylamino)-6-(oxepan-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;8-(methylamino)-6-(oxetan-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;8-(methylamino)-6-(oxiran-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;8-(methylamino)-6-(oxolan-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;8-(methylamino)-6-(thiepan-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one (CID 158607058) is 6-[(1,1-dioxothian-3-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;6-[(1,1-dioxothian-4-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;6-[(1-ethylazepan-2-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;6-[(1-ethylpiperidin-3-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;6-[(1-ethylpiperidin-4-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;8-(methylamino)-6-(oxan-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;8-(methylamino)-6-(oxepan-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;8-(methylamino)-6-(oxetan-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;8-(methylamino)-6-(oxiran-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;8-(methylamino)-6-(oxolan-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;8-(methylamino)-6-(thiepan-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one.
What is the SMILES notation for 6-[(1,1-dioxothian-3-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;6-[(1,1-dioxothian-4-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;6-[(1-ethylazepan-2-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;6-[(1-ethylpiperidin-3-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;6-[(1-ethylpiperidin-4-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;8-(methylamino)-6-(oxan-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;8-(methylamino)-6-(oxepan-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;8-(methylamino)-6-(oxetan-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;8-(methylamino)-6-(oxiran-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;8-(methylamino)-6-(oxolan-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;8-(methylamino)-6-(thiepan-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one?
The canonical SMILES for 6-[(1,1-dioxothian-3-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;6-[(1,1-dioxothian-4-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;6-[(1-ethylazepan-2-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;6-[(1-ethylpiperidin-3-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;6-[(1-ethylpiperidin-4-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;8-(methylamino)-6-(oxan-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;8-(methylamino)-6-(oxepan-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;8-(methylamino)-6-(oxetan-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;8-(methylamino)-6-(oxiran-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;8-(methylamino)-6-(oxolan-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;8-(methylamino)-6-(thiepan-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one is CCN1CCC(CN2CCc3ccoc3C(NC)C2=O)CC1.CCN1CCCC(CN2CCc3ccoc3C(NC)C2=O)C1.CCN1CCCCCC1CN1CCc2ccoc2C(NC)C1=O.CNC1C(=O)N(CC2CCCCCO2)CCc2ccoc21.CNC1C(=O)N(CC2CCCCCS2)CCc2ccoc21.CNC1C(=O)N(CC2CCCCO2)CCc2ccoc21.CNC1C(=O)N(CC2CCCO2)CCc2ccoc21.CNC1C(=O)N(CC2CCCS(=O)(=O)C2)CCc2ccoc21.CNC1C(=O)N(CC2CCO2)CCc2ccoc21.CNC1C(=O)N(CC2CCS(=O)(=O)CC2)CCc2ccoc21.CNC1C(=O)N(CC2CO2)CCc2ccoc21.
What is the InChIKey of 6-[(1,1-dioxothian-3-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;6-[(1,1-dioxothian-4-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;6-[(1-ethylazepan-2-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;6-[(1-ethylpiperidin-3-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;6-[(1-ethylpiperidin-4-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;8-(methylamino)-6-(oxan-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;8-(methylamino)-6-(oxepan-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;8-(methylamino)-6-(oxetan-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;8-(methylamino)-6-(oxiran-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;8-(methylamino)-6-(oxolan-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;8-(methylamino)-6-(thiepan-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one?
The InChIKey is HWJAMXMKACQYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2.2C17H27N3O2.C16H24N2O3.C16H24N2O2S.2C15H22N2O4S.C15H22N2O3.C14H20N2O3.C13H18N2O3.C12H16N2O3/c1-3-20-10-6-4-5-7-15(20)13-21-11-8-14-9-12-23-17(14)16(19-2)18(21)22;1-3-19-8-4-13(5-9-19)12-20-10-6-14-7-11-22-16(14)15(18-2)17(20)21;1-3-19-8-4-5-13(11-19)12-20-9-6-14-7-10-22-16(14)15(18-2)17(20)21;1-17-14-15-12(7-10-21-15)6-8-18(16(14)19)11-13-5-3-2-4-9-20-13;1-17-14-15-12(7-9-20-15)6-8-18(16(14)19)11-13-5-3-2-4-10-21-13;1-16-13-14-12(3-7-21-14)2-6-17(15(13)18)10-11-4-8-22(19,20)9-5-11;1-16-13-14-12(5-7-21-14)4-6-17(15(13)18)9-11-3-2-8-22(19,20)10-11;1-16-13-14-11(6-9-20-14)5-7-17(15(13)18)10-12-4-2-3-8-19-12;1-15-12-13-10(5-8-19-13)4-6-16(14(12)17)9-11-3-2-7-18-11;1-14-11-12-9(3-6-18-12)2-5-15(13(11)16)8-10-4-7-17-10;1-13-10-11-8(3-5-16-11)2-4-14(12(10)15)6-9-7-17-9/h9,12,15-16,19H,3-8,10-11,13H2,1-2H3;7,11,13,15,18H,3-6,8-10,12H2,1-2H3;7,10,13,15,18H,3-6,8-9,11-12H2,1-2H3;7,10,13-14,17H,2-6,8-9,11H2,1H3;7,9,13-14,17H,2-6,8,10-11H2,1H3;3,7,11,13,16H,2,4-6,8-10H2,1H3;5,7,11,13,16H,2-4,6,8-10H2,1H3;6,9,12-13,16H,2-5,7-8,10H2,1H3;5,8,11-12,15H,2-4,6-7,9H2,1H3;3,6,10-11,14H,2,4-5,7-8H2,1H3;3,5,9-10,13H,2,4,6-7H2,1H3.
What are the key properties of 6-[(1,1-dioxothian-3-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;6-[(1,1-dioxothian-4-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;6-[(1-ethylazepan-2-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;6-[(1-ethylpiperidin-3-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;6-[(1-ethylpiperidin-4-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;8-(methylamino)-6-(oxan-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;8-(methylamino)-6-(oxepan-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;8-(methylamino)-6-(oxetan-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;8-(methylamino)-6-(oxiran-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;8-(methylamino)-6-(oxolan-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;8-(methylamino)-6-(thiepan-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one?
6-[(1,1-dioxothian-3-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;6-[(1,1-dioxothian-4-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;6-[(1-ethylazepan-2-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;6-[(1-ethylpiperidin-3-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;6-[(1-ethylpiperidin-4-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;8-(methylamino)-6-(oxan-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;8-(methylamino)-6-(oxepan-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;8-(methylamino)-6-(oxetan-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;8-(methylamino)-6-(oxiran-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;8-(methylamino)-6-(oxolan-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;8-(methylamino)-6-(thiepan-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one has a molecular weight of 3213.20 g/mol, XLogP of 15.12, 36 rotatable bonds, 11 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1,1-dioxothian-3-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;6-[(1,1-dioxothian-4-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;6-[(1-ethylazepan-2-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;6-[(1-ethylpiperidin-3-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;6-[(1-ethylpiperidin-4-yl)methyl]-8-(methylamino)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;8-(methylamino)-6-(oxan-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;8-(methylamino)-6-(oxepan-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;8-(methylamino)-6-(oxetan-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;8-(methylamino)-6-(oxiran-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;8-(methylamino)-6-(oxolan-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one;8-(methylamino)-6-(thiepan-2-ylmethyl)-5,8-dihydro-4H-furo[2,3-d]azepin-7-one is sourced from PubChem (CID 158607058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).