8-[(6S)-6,7-dimethyl-6H-benzo[d][1,3]benzodiazepin-5-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine;8-[(2S)-1,2-dimethyl-4,5-dihydro-2H-1,3-benzodiazepin-3-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[(7S)-7-methyl-1,6-diazabicyclo[3.2.1]octan-6-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[(10S)-10-methyl-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[(11S)-11-methyl-1,10-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-10-yl]-[1]benzofuro[2,3-b]pyridine

C115H109N15O5 — CID 158426424

IUPAC8-[(6S)-6,7-dimethyl-6H-benzo[d][1,3]benzodiazepin-5-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine;8-[(2S)-1,2-dimethyl-4,5-dihydro-2H-1,3-benzodiazepin-3-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[(7S)-7-methyl-1,6-diazabicyclo[3.2.1]octan-6-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[(10S)-10-methyl-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[(11S)-11-methyl-1,10-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-10-yl]-[1]benzofuro[2,3-b]pyridine
SMILESCc1ccc2c(oc3ncccc32)c1N1C2CCCN(C2)[C@@H]1C.Cc1ccc2c(oc3ncccc32)c1N1C2CN(Cc3ccccc32)[C@@H]1C.Cc1ccc2c(oc3ncccc32)c1N1C2Cc3ccccc3N(C2)[C@@H]1C.Cc1ccc2c(oc3ncccc32)c1N1CCc2ccccc2N(C)[C@@H]1C.Cc1ccc2c(oc3ncccc32)c1N1c2ccccc2-c2ccccc2N(C)[C@@H]1C
InChIInChI=1S/C27H23N3O.2C23H21N3O.C23H23N3O.C19H21N3O/c1-17-14-15-21-22-11-8-16-28-27(22)31-26(21)25(17)30-18(2)29(3)23-12-6-4-9-19(23)20-10-5-7-13-24(20)30;1-14-9-10-18-19-7-5-11-24-23(19)27-22(18)21(14)26-15(2)25-13-17(26)12-16-6-3-4-8-20(16)25;1-14-9-10-18-19-8-5-11-24-23(19)27-22(18)21(14)26-15(2)25-12-16-6-3-4-7-17(16)20(26)13-25;1-15-10-11-18-19-8-6-13-24-23(19)27-22(18)21(15)26-14-12-17-7-4-5-9-20(17)25(3)16(26)2;1-12-7-8-15-16-6-3-9-20-19(16)23-18(15)17(12)22-13(2)21-10-4-5-14(22)11-21/h4-16,18H,1-3H3;3-11,15,17H,12-13H2,1-2H3;3-11,15,20H,12-13H2,1-2H3;4-11,13,16H,12,14H2,1-3H3;3,6-9,13-14H,4-5,10-11H2,1-2H3/t18-;15-,17?;15-,20?;16-;13-,14?/m00000/s1
InChIKeyHBCINYLKCYJUMA-GHWCTUJZSA-N
MW1781.24 g/mol
LogP25.84
Rot. Bonds5

About 8-[(6S)-6,7-dimethyl-6H-benzo[d][1,3]benzodiazepin-5-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine;8-[(2S)-1,2-dimethyl-4,5-dihydro-2H-1,3-benzodiazepin-3-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[(7S)-7-methyl-1,6-diazabicyclo[3.2.1]octan-6-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[(10S)-10-methyl-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[(11S)-11-methyl-1,10-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-10-yl]-[1]benzofuro[2,3-b]pyridine

8-[(6S)-6,7-dimethyl-6H-benzo[d][1,3]benzodiazepin-5-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine;8-[(2S)-1,2-dimethyl-4,5-dihydro-2H-1,3-benzodiazepin-3-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[(7S)-7-methyl-1,6-diazabicyclo[3.2.1]octan-6-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[(10S)-10-methyl-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[(11S)-11-methyl-1,10-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-10-yl]-[1]benzofuro[2,3-b]pyridine (PubChem CID 158426424) has the molecular formula C115H109N15O5 and a molecular weight of 1781.24 g/mol. Its IUPAC name is 8-[(6S)-6,7-dimethyl-6H-benzo[d][1,3]benzodiazepin-5-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine;8-[(2S)-1,2-dimethyl-4,5-dihydro-2H-1,3-benzodiazepin-3-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[(7S)-7-methyl-1,6-diazabicyclo[3.2.1]octan-6-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[(10S)-10-methyl-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[(11S)-11-methyl-1,10-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-10-yl]-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name8-[(6S)-6,7-dimethyl-6H-benzo[d][1,3]benzodiazepin-5-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine;8-[(2S)-1,2-dimethyl-4,5-dihydro-2H-1,3-benzodiazepin-3-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[(7S)-7-methyl-1,6-diazabicyclo[3.2.1]octan-6-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[(10S)-10-methyl-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[(11S)-11-methyl-1,10-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-10-yl]-[1]benzofuro[2,3-b]pyridine
PubChem CID158426424
Molecular FormulaC115H109N15O5
Molecular Weight1781.24 g/mol
Exact Mass1779.87
IUPAC Name8-[(6S)-6,7-dimethyl-6H-benzo[d][1,3]benzodiazepin-5-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine;8-[(2S)-1,2-dimethyl-4,5-dihydro-2H-1,3-benzodiazepin-3-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[(7S)-7-methyl-1,6-diazabicyclo[3.2.1]octan-6-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[(10S)-10-methyl-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[(11S)-11-methyl-1,10-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-10-yl]-[1]benzofuro[2,3-b]pyridine
SMILESCc1ccc2c(oc3ncccc32)c1N1C2CCCN(C2)[C@@H]1C.Cc1ccc2c(oc3ncccc32)c1N1C2CN(Cc3ccccc32)[C@@H]1C.Cc1ccc2c(oc3ncccc32)c1N1C2Cc3ccccc3N(C2)[C@@H]1C.Cc1ccc2c(oc3ncccc32)c1N1CCc2ccccc2N(C)[C@@H]1C.Cc1ccc2c(oc3ncccc32)c1N1c2ccccc2-c2ccccc2N(C)[C@@H]1C
InChIInChI=1S/C27H23N3O.2C23H21N3O.C23H23N3O.C19H21N3O/c1-17-14-15-21-22-11-8-16-28-27(22)31-26(21)25(17)30-18(2)29(3)23-12-6-4-9-19(23)20-10-5-7-13-24(20)30;1-14-9-10-18-19-7-5-11-24-23(19)27-22(18)21(14)26-15(2)25-13-17(26)12-16-6-3-4-8-20(16)25;1-14-9-10-18-19-8-5-11-24-23(19)27-22(18)21(14)26-15(2)25-12-16-6-3-4-7-17(16)20(26)13-25;1-15-10-11-18-19-8-6-13-24-23(19)27-22(18)21(15)26-14-12-17-7-4-5-9-20(17)25(3)16(26)2;1-12-7-8-15-16-6-3-9-20-19(16)23-18(15)17(12)22-13(2)21-10-4-5-14(22)11-21/h4-16,18H,1-3H3;3-11,15,17H,12-13H2,1-2H3;3-11,15,20H,12-13H2,1-2H3;4-11,13,16H,12,14H2,1-3H3;3,6-9,13-14H,4-5,10-11H2,1-2H3/t18-;15-,17?;15-,20?;16-;13-,14?/m00000/s1
InChIKeyHBCINYLKCYJUMA-GHWCTUJZSA-N
XLogP25.84
TPSA162.55 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds5
Heavy Atoms135
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001781.24
LogP ≤ 525.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Analyze 8-[(6S)-6,7-dimethyl-6H-benzo[d][1,3]benzodiazepin-5-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine;8-[(2S)-1,2-dimethyl-4,5-dihydro-2H-1,3-benzodiazepin-3-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[(7S)-7-methyl-1,6-diazabicyclo[3.2.1]octan-6-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[(10S)-10-methyl-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[(11S)-11-methyl-1,10-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-10-yl]-[1]benzofuro[2,3-b]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[(6S)-6,7-dimethyl-6H-benzo[d][1,3]benzodiazepin-5-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine;8-[(2S)-1,2-dimethyl-4,5-dihydro-2H-1,3-benzodiazepin-3-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[(7S)-7-methyl-1,6-diazabicyclo[3.2.1]octan-6-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[(10S)-10-methyl-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[(11S)-11-methyl-1,10-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-10-yl]-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 8-[(6S)-6,7-dimethyl-6H-benzo[d][1,3]benzodiazepin-5-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine;8-[(2S)-1,2-dimethyl-4,5-dihydro-2H-1,3-benzodiazepin-3-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[(7S)-7-methyl-1,6-diazabicyclo[3.2.1]octan-6-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[(10S)-10-methyl-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[(11S)-11-methyl-1,10-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-10-yl]-[1]benzofuro[2,3-b]pyridine (CID 158426424) is 8-[(6S)-6,7-dimethyl-6H-benzo[d][1,3]benzodiazepin-5-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine;8-[(2S)-1,2-dimethyl-4,5-dihydro-2H-1,3-benzodiazepin-3-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[(7S)-7-methyl-1,6-diazabicyclo[3.2.1]octan-6-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[(10S)-10-methyl-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[(11S)-11-methyl-1,10-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-10-yl]-[1]benzofuro[2,3-b]pyridine.
What is the SMILES notation for 8-[(6S)-6,7-dimethyl-6H-benzo[d][1,3]benzodiazepin-5-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine;8-[(2S)-1,2-dimethyl-4,5-dihydro-2H-1,3-benzodiazepin-3-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[(7S)-7-methyl-1,6-diazabicyclo[3.2.1]octan-6-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[(10S)-10-methyl-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[(11S)-11-methyl-1,10-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-10-yl]-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 8-[(6S)-6,7-dimethyl-6H-benzo[d][1,3]benzodiazepin-5-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine;8-[(2S)-1,2-dimethyl-4,5-dihydro-2H-1,3-benzodiazepin-3-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[(7S)-7-methyl-1,6-diazabicyclo[3.2.1]octan-6-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[(10S)-10-methyl-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[(11S)-11-methyl-1,10-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-10-yl]-[1]benzofuro[2,3-b]pyridine is Cc1ccc2c(oc3ncccc32)c1N1C2CCCN(C2)[C@@H]1C.Cc1ccc2c(oc3ncccc32)c1N1C2CN(Cc3ccccc32)[C@@H]1C.Cc1ccc2c(oc3ncccc32)c1N1C2Cc3ccccc3N(C2)[C@@H]1C.Cc1ccc2c(oc3ncccc32)c1N1CCc2ccccc2N(C)[C@@H]1C.Cc1ccc2c(oc3ncccc32)c1N1c2ccccc2-c2ccccc2N(C)[C@@H]1C.
What is the InChIKey of 8-[(6S)-6,7-dimethyl-6H-benzo[d][1,3]benzodiazepin-5-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine;8-[(2S)-1,2-dimethyl-4,5-dihydro-2H-1,3-benzodiazepin-3-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[(7S)-7-methyl-1,6-diazabicyclo[3.2.1]octan-6-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[(10S)-10-methyl-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[(11S)-11-methyl-1,10-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-10-yl]-[1]benzofuro[2,3-b]pyridine?
The InChIKey is HBCINYLKCYJUMA-GHWCTUJZSA-N. The full InChI is InChI=1S/C27H23N3O.2C23H21N3O.C23H23N3O.C19H21N3O/c1-17-14-15-21-22-11-8-16-28-27(22)31-26(21)25(17)30-18(2)29(3)23-12-6-4-9-19(23)20-10-5-7-13-24(20)30;1-14-9-10-18-19-7-5-11-24-23(19)27-22(18)21(14)26-15(2)25-13-17(26)12-16-6-3-4-8-20(16)25;1-14-9-10-18-19-8-5-11-24-23(19)27-22(18)21(14)26-15(2)25-12-16-6-3-4-7-17(16)20(26)13-25;1-15-10-11-18-19-8-6-13-24-23(19)27-22(18)21(15)26-14-12-17-7-4-5-9-20(17)25(3)16(26)2;1-12-7-8-15-16-6-3-9-20-19(16)23-18(15)17(12)22-13(2)21-10-4-5-14(22)11-21/h4-16,18H,1-3H3;3-11,15,17H,12-13H2,1-2H3;3-11,15,20H,12-13H2,1-2H3;4-11,13,16H,12,14H2,1-3H3;3,6-9,13-14H,4-5,10-11H2,1-2H3/t18-;15-,17?;15-,20?;16-;13-,14?/m00000/s1.
What are the key properties of 8-[(6S)-6,7-dimethyl-6H-benzo[d][1,3]benzodiazepin-5-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine;8-[(2S)-1,2-dimethyl-4,5-dihydro-2H-1,3-benzodiazepin-3-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[(7S)-7-methyl-1,6-diazabicyclo[3.2.1]octan-6-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[(10S)-10-methyl-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[(11S)-11-methyl-1,10-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-10-yl]-[1]benzofuro[2,3-b]pyridine?
8-[(6S)-6,7-dimethyl-6H-benzo[d][1,3]benzodiazepin-5-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine;8-[(2S)-1,2-dimethyl-4,5-dihydro-2H-1,3-benzodiazepin-3-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[(7S)-7-methyl-1,6-diazabicyclo[3.2.1]octan-6-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[(10S)-10-methyl-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[(11S)-11-methyl-1,10-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-10-yl]-[1]benzofuro[2,3-b]pyridine has a molecular weight of 1781.24 g/mol, XLogP of 25.84, 5 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(6S)-6,7-dimethyl-6H-benzo[d][1,3]benzodiazepin-5-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine;8-[(2S)-1,2-dimethyl-4,5-dihydro-2H-1,3-benzodiazepin-3-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[(7S)-7-methyl-1,6-diazabicyclo[3.2.1]octan-6-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[(10S)-10-methyl-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[(11S)-11-methyl-1,10-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-10-yl]-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 158426424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).