6-[2-azido-2-(2,4-difluorophenyl)ethyl]-3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole;6-[2-azido-2-(6-methyl-3-pyridinyl)ethyl]-3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole;4-[2-(2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-1-pyridin-4-ylethoxy]but-1-en-2-ol;4-[2-(3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-1-(4-fluorophenyl)ethoxy]butan-2-one

C94H109F3N16O4 — CID 157363442

IUPAC6-[2-azido-2-(2,4-difluorophenyl)ethyl]-3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole;6-[2-azido-2-(6-methyl-3-pyridinyl)ethyl]-3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole;4-[2-(2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-1-pyridin-4-ylethoxy]but-1-en-2-ol;4-[2-(3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-1-(4-fluorophenyl)ethoxy]butan-2-one
SMILESC=C(O)CCOC(Cn1c2c(c3cc(C)ccc31)CCN(C)C2)c1ccncc1.CC(=O)CCOC(Cn1c2c(c3cc(C)ccc31)CCN(C)CC2)c1ccc(F)cc1.Cc1ccc2c(c1)c1c(n2CC(N=[N+]=[N-])c2ccc(C)nc2)CCN(C)CC1.Cc1ccc2c(c1)c1c(n2CC(N=[N+]=[N-])c2ccc(F)cc2F)CCN(C)CC1
InChIInChI=1S/C26H31FN2O2.C24H29N3O2.C22H23F2N5.C22H26N6/c1-18-4-9-24-23(16-18)22-10-13-28(3)14-11-25(22)29(24)17-26(31-15-12-19(2)30)20-5-7-21(27)8-6-20;1-17-4-5-22-21(14-17)20-8-12-26(3)15-23(20)27(22)16-24(29-13-9-18(2)28)19-6-10-25-11-7-19;1-14-3-6-21-18(11-14)16-7-9-28(2)10-8-22(16)29(21)13-20(26-27-25)17-5-4-15(23)12-19(17)24;1-15-4-7-21-19(12-15)18-8-10-27(3)11-9-22(18)28(21)14-20(25-26-23)17-6-5-16(2)24-13-17/h4-9,16,26H,10-15,17H2,1-3H3;4-7,10-11,14,24,28H,2,8-9,12-13,15-16H2,1,3H3;3-6,11-12,20H,7-10,13H2,1-2H3;4-7,12-13,20H,8-11,14H2,1-3H3
InChIKeyBIXCTHWVJJCVBJ-UHFFFAOYSA-N
MW1584.01 g/mol
LogP19.45
Rot. Bonds22

About 6-[2-azido-2-(2,4-difluorophenyl)ethyl]-3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole;6-[2-azido-2-(6-methyl-3-pyridinyl)ethyl]-3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole;4-[2-(2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-1-pyridin-4-ylethoxy]but-1-en-2-ol;4-[2-(3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-1-(4-fluorophenyl)ethoxy]butan-2-one

6-[2-azido-2-(2,4-difluorophenyl)ethyl]-3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole;6-[2-azido-2-(6-methyl-3-pyridinyl)ethyl]-3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole;4-[2-(2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-1-pyridin-4-ylethoxy]but-1-en-2-ol;4-[2-(3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-1-(4-fluorophenyl)ethoxy]butan-2-one (PubChem CID 157363442) has the molecular formula C94H109F3N16O4 and a molecular weight of 1584.01 g/mol. Its IUPAC name is 6-[2-azido-2-(2,4-difluorophenyl)ethyl]-3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole;6-[2-azido-2-(6-methyl-3-pyridinyl)ethyl]-3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole;4-[2-(2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-1-pyridin-4-ylethoxy]but-1-en-2-ol;4-[2-(3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-1-(4-fluorophenyl)ethoxy]butan-2-one.

Molecular Properties

Compound Name6-[2-azido-2-(2,4-difluorophenyl)ethyl]-3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole;6-[2-azido-2-(6-methyl-3-pyridinyl)ethyl]-3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole;4-[2-(2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-1-pyridin-4-ylethoxy]but-1-en-2-ol;4-[2-(3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-1-(4-fluorophenyl)ethoxy]butan-2-one
PubChem CID157363442
Molecular FormulaC94H109F3N16O4
Molecular Weight1584.01 g/mol
Exact Mass1582.88
IUPAC Name6-[2-azido-2-(2,4-difluorophenyl)ethyl]-3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole;6-[2-azido-2-(6-methyl-3-pyridinyl)ethyl]-3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole;4-[2-(2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-1-pyridin-4-ylethoxy]but-1-en-2-ol;4-[2-(3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-1-(4-fluorophenyl)ethoxy]butan-2-one
SMILESC=C(O)CCOC(Cn1c2c(c3cc(C)ccc31)CCN(C)C2)c1ccncc1.CC(=O)CCOC(Cn1c2c(c3cc(C)ccc31)CCN(C)CC2)c1ccc(F)cc1.Cc1ccc2c(c1)c1c(n2CC(N=[N+]=[N-])c2ccc(C)nc2)CCN(C)CC1.Cc1ccc2c(c1)c1c(n2CC(N=[N+]=[N-])c2ccc(F)cc2F)CCN(C)CC1
InChIInChI=1S/C26H31FN2O2.C24H29N3O2.C22H23F2N5.C22H26N6/c1-18-4-9-24-23(16-18)22-10-13-28(3)14-11-25(22)29(24)17-26(31-15-12-19(2)30)20-5-7-21(27)8-6-20;1-17-4-5-22-21(14-17)20-8-12-26(3)15-23(20)27(22)16-24(29-13-9-18(2)28)19-6-10-25-11-7-19;1-14-3-6-21-18(11-14)16-7-9-28(2)10-8-22(16)29(21)13-20(26-27-25)17-5-4-15(23)12-19(17)24;1-15-4-7-21-19(12-15)18-8-10-27(3)11-9-22(18)28(21)14-20(25-26-23)17-6-5-16(2)24-13-17/h4-9,16,26H,10-15,17H2,1-3H3;4-7,10-11,14,24,28H,2,8-9,12-13,15-16H2,1,3H3;3-6,11-12,20H,7-10,13H2,1-2H3;4-7,12-13,20H,8-11,14H2,1-3H3
InChIKeyBIXCTHWVJJCVBJ-UHFFFAOYSA-N
XLogP19.45
TPSA211.74 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001584.01
LogP ≤ 519.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 6-[2-azido-2-(2,4-difluorophenyl)ethyl]-3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole;6-[2-azido-2-(6-methyl-3-pyridinyl)ethyl]-3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole;4-[2-(2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-1-pyridin-4-ylethoxy]but-1-en-2-ol;4-[2-(3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-1-(4-fluorophenyl)ethoxy]butan-2-one with MolForge

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Related Compounds

6-[2-azido-2-(6-methyl-3-pyridinyl)ethyl]-3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole;9-[2-azido-2-[6-(trifluoromethyl)-3-pyridinyl]propyl]-2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole;4-[2-(2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-1-pyridin-4-ylethoxy]but-1-en-2-ol;4-[2-(3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-1-(4-fluorophenyl)ethoxy]butan-2-one
CID 159257772
7-[2-Azido-2-(4-fluorophenyl)propyl]-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole;7-(2-azido-2-pyrazin-2-ylethyl)-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole;7-(2-azido-2-pyrazin-2-ylpropyl)-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole;4-[2-(10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-1-pyridin-4-ylethoxy]butanoic acid
CID 159328794
7-[2-Azido-2-(4-fluorophenyl)ethyl]-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole;[2-(10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-1-pyridin-4-ylethyl] 4-oxopentanoate
CID 160061416
7-[2-Azido-2-(4-fluorophenyl)propyl]-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole;7-(2-azido-2-pyrazin-2-ylethyl)-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole;7-(2-azido-2-pyrazin-2-ylpropyl)-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole;5-[2-(10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-1-pyridin-4-ylethoxy]pent-1-en-2-ol
CID 161804751
6-[2-azido-2-(2,4-difluorophenyl)ethyl]-3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole;6-[2-azido-2-(6-methyl-3-pyridinyl)ethyl]-3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole;4-[2-(2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-1-pyridin-4-ylethoxy]but-1-en-2-ol;4-[2-(3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-1-(4-fluorophenyl)ethoxy]butan-2-one;methane
CID 161838664

Frequently Asked Questions

What is the IUPAC name of 6-[2-azido-2-(2,4-difluorophenyl)ethyl]-3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole;6-[2-azido-2-(6-methyl-3-pyridinyl)ethyl]-3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole;4-[2-(2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-1-pyridin-4-ylethoxy]but-1-en-2-ol;4-[2-(3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-1-(4-fluorophenyl)ethoxy]butan-2-one?
The IUPAC name of 6-[2-azido-2-(2,4-difluorophenyl)ethyl]-3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole;6-[2-azido-2-(6-methyl-3-pyridinyl)ethyl]-3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole;4-[2-(2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-1-pyridin-4-ylethoxy]but-1-en-2-ol;4-[2-(3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-1-(4-fluorophenyl)ethoxy]butan-2-one (CID 157363442) is 6-[2-azido-2-(2,4-difluorophenyl)ethyl]-3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole;6-[2-azido-2-(6-methyl-3-pyridinyl)ethyl]-3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole;4-[2-(2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-1-pyridin-4-ylethoxy]but-1-en-2-ol;4-[2-(3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-1-(4-fluorophenyl)ethoxy]butan-2-one.
What is the SMILES notation for 6-[2-azido-2-(2,4-difluorophenyl)ethyl]-3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole;6-[2-azido-2-(6-methyl-3-pyridinyl)ethyl]-3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole;4-[2-(2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-1-pyridin-4-ylethoxy]but-1-en-2-ol;4-[2-(3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-1-(4-fluorophenyl)ethoxy]butan-2-one?
The canonical SMILES for 6-[2-azido-2-(2,4-difluorophenyl)ethyl]-3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole;6-[2-azido-2-(6-methyl-3-pyridinyl)ethyl]-3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole;4-[2-(2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-1-pyridin-4-ylethoxy]but-1-en-2-ol;4-[2-(3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-1-(4-fluorophenyl)ethoxy]butan-2-one is C=C(O)CCOC(Cn1c2c(c3cc(C)ccc31)CCN(C)C2)c1ccncc1.CC(=O)CCOC(Cn1c2c(c3cc(C)ccc31)CCN(C)CC2)c1ccc(F)cc1.Cc1ccc2c(c1)c1c(n2CC(N=[N+]=[N-])c2ccc(C)nc2)CCN(C)CC1.Cc1ccc2c(c1)c1c(n2CC(N=[N+]=[N-])c2ccc(F)cc2F)CCN(C)CC1.
What is the InChIKey of 6-[2-azido-2-(2,4-difluorophenyl)ethyl]-3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole;6-[2-azido-2-(6-methyl-3-pyridinyl)ethyl]-3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole;4-[2-(2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-1-pyridin-4-ylethoxy]but-1-en-2-ol;4-[2-(3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-1-(4-fluorophenyl)ethoxy]butan-2-one?
The InChIKey is BIXCTHWVJJCVBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN2O2.C24H29N3O2.C22H23F2N5.C22H26N6/c1-18-4-9-24-23(16-18)22-10-13-28(3)14-11-25(22)29(24)17-26(31-15-12-19(2)30)20-5-7-21(27)8-6-20;1-17-4-5-22-21(14-17)20-8-12-26(3)15-23(20)27(22)16-24(29-13-9-18(2)28)19-6-10-25-11-7-19;1-14-3-6-21-18(11-14)16-7-9-28(2)10-8-22(16)29(21)13-20(26-27-25)17-5-4-15(23)12-19(17)24;1-15-4-7-21-19(12-15)18-8-10-27(3)11-9-22(18)28(21)14-20(25-26-23)17-6-5-16(2)24-13-17/h4-9,16,26H,10-15,17H2,1-3H3;4-7,10-11,14,24,28H,2,8-9,12-13,15-16H2,1,3H3;3-6,11-12,20H,7-10,13H2,1-2H3;4-7,12-13,20H,8-11,14H2,1-3H3.
What are the key properties of 6-[2-azido-2-(2,4-difluorophenyl)ethyl]-3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole;6-[2-azido-2-(6-methyl-3-pyridinyl)ethyl]-3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole;4-[2-(2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-1-pyridin-4-ylethoxy]but-1-en-2-ol;4-[2-(3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-1-(4-fluorophenyl)ethoxy]butan-2-one?
6-[2-azido-2-(2,4-difluorophenyl)ethyl]-3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole;6-[2-azido-2-(6-methyl-3-pyridinyl)ethyl]-3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole;4-[2-(2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-1-pyridin-4-ylethoxy]but-1-en-2-ol;4-[2-(3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-1-(4-fluorophenyl)ethoxy]butan-2-one has a molecular weight of 1584.01 g/mol, XLogP of 19.45, 22 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-azido-2-(2,4-difluorophenyl)ethyl]-3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole;6-[2-azido-2-(6-methyl-3-pyridinyl)ethyl]-3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indole;4-[2-(2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-1-pyridin-4-ylethoxy]but-1-en-2-ol;4-[2-(3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-1-(4-fluorophenyl)ethoxy]butan-2-one is sourced from PubChem (CID 157363442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).