8,10-difluoro-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;tris(3,8-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole);8-fluoro-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;9-fluoro-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;10-methoxy-3,8-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;5-methyl-13,15-dioxa-5,9-diazatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),2(8),10,12(16)-tetraene

C110H134F4N16O3 — CID 167572609

About 8,10-difluoro-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;tris(3,8-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole);8-fluoro-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;9-fluoro-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;10-methoxy-3,8-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;5-methyl-13,15-dioxa-5,9-diazatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),2(8),10,12(16)-tetraene

8,10-difluoro-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;tris(3,8-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole);8-fluoro-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;9-fluoro-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;10-methoxy-3,8-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;5-methyl-13,15-dioxa-5,9-diazatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),2(8),10,12(16)-tetraene (PubChem CID 167572609) has the molecular formula C110H134F4N16O3 and a molecular weight of 1804.38 g/mol. Its IUPAC name is 8,10-difluoro-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;tris(3,8-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole);8-fluoro-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;9-fluoro-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;10-methoxy-3,8-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;5-methyl-13,15-dioxa-5,9-diazatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),2(8),10,12(16)-tetraene.

Molecular Properties

• Compound Name: 8,10-difluoro-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;tris(3,8-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole);8-fluoro-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;9-fluoro-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;10-methoxy-3,8-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;5-methyl-13,15-dioxa-5,9-diazatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),2(8),10,12(16)-tetraene
• PubChem CID: 167572609
• Molecular Formula: C110H134F4N16O3
• Molecular Weight: 1804.38 g/mol
• Exact Mass: 1803.08
• IUPAC Name: 8,10-difluoro-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;tris(3,8-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole);8-fluoro-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;9-fluoro-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;10-methoxy-3,8-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;5-methyl-13,15-dioxa-5,9-diazatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),2(8),10,12(16)-tetraene
• SMILES: CN1CCc2[nH]c3cc(F)cc(F)c3c2CC1.CN1CCc2[nH]c3cc(F)ccc3c2CC1.CN1CCc2[nH]c3cc4c(cc3c2CC1)OCO4.CN1CCc2[nH]c3ccc(F)cc3c2CC1.COc1cc(C)cc2[nH]c3c(c12)CCN(C)CC3.Cc1ccc2c3c([nH]c2c1)CCN(C)CC3.Cc1ccc2c3c([nH]c2c1)CCN(C)CC3.Cc1ccc2c3c([nH]c2c1)CCN(C)CC3
• InChI: InChI=1S/C15H20N2O.C14H16N2O2.3C14H18N2.C13H14F2N2.2C13H15FN2/c1-10-8-13-15(14(9-10)18-3)11-4-6-17(2)7-5-12(11)16-13;1-16-4-2-9-10-6-13-14(18-8-17-13)7-12(10)15-11(9)3-5-16;3*1-10-3-4-11-12-5-7-16(2)8-6-13(12)15-14(11)9-10;1-17-4-2-9-11(3-5-17)16-12-7-8(14)6-10(15)13(9)12;1-16-6-4-10-11-8-9(14)2-3-12(11)15-13(10)5-7-16;1-16-6-4-11-10-3-2-9(14)8-13(10)15-12(11)5-7-16/h8-9,16H,4-7H2,1-3H3;6-7,15H,2-5,8H2,1H3;3*3-4,9,15H,5-8H2,1-2H3;6-7,16H,2-5H2,1H3;2*2-3,8,15H,4-7H2,1H3
• InChIKey: GCIJCNWEXMKDGJ-UHFFFAOYSA-N
• XLogP: 19.11
• TPSA: 179.93 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 1
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1804.38
LogP ≤ 5	19.11
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8,10-difluoro-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;tris(3,8-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole);8-fluoro-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;9-fluoro-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;10-methoxy-3,8-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;5-methyl-13,15-dioxa-5,9-diazatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),2(8),10,12(16)-tetraene?

The IUPAC name of 8,10-difluoro-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;tris(3,8-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole);8-fluoro-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;9-fluoro-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;10-methoxy-3,8-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;5-methyl-13,15-dioxa-5,9-diazatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),2(8),10,12(16)-tetraene (CID 167572609) is 8,10-difluoro-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;tris(3,8-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole);8-fluoro-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;9-fluoro-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;10-methoxy-3,8-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;5-methyl-13,15-dioxa-5,9-diazatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),2(8),10,12(16)-tetraene.

What is the SMILES notation for 8,10-difluoro-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;tris(3,8-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole);8-fluoro-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;9-fluoro-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;10-methoxy-3,8-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;5-methyl-13,15-dioxa-5,9-diazatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),2(8),10,12(16)-tetraene?

The canonical SMILES for 8,10-difluoro-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;tris(3,8-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole);8-fluoro-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;9-fluoro-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;10-methoxy-3,8-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;5-methyl-13,15-dioxa-5,9-diazatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),2(8),10,12(16)-tetraene is CN1CCc2[nH]c3cc(F)cc(F)c3c2CC1.CN1CCc2[nH]c3cc(F)ccc3c2CC1.CN1CCc2[nH]c3cc4c(cc3c2CC1)OCO4.CN1CCc2[nH]c3ccc(F)cc3c2CC1.COc1cc(C)cc2[nH]c3c(c12)CCN(C)CC3.Cc1ccc2c3c([nH]c2c1)CCN(C)CC3.Cc1ccc2c3c([nH]c2c1)CCN(C)CC3.Cc1ccc2c3c([nH]c2c1)CCN(C)CC3.

What is the InChIKey of 8,10-difluoro-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;tris(3,8-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole);8-fluoro-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;9-fluoro-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;10-methoxy-3,8-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;5-methyl-13,15-dioxa-5,9-diazatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),2(8),10,12(16)-tetraene?

The InChIKey is GCIJCNWEXMKDGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O.C14H16N2O2.3C14H18N2.C13H14F2N2.2C13H15FN2/c1-10-8-13-15(14(9-10)18-3)11-4-6-17(2)7-5-12(11)16-13;1-16-4-2-9-10-6-13-14(18-8-17-13)7-12(10)15-11(9)3-5-16;3*1-10-3-4-11-12-5-7-16(2)8-6-13(12)15-14(11)9-10;1-17-4-2-9-11(3-5-17)16-12-7-8(14)6-10(15)13(9)12;1-16-6-4-10-11-8-9(14)2-3-12(11)15-13(10)5-7-16;1-16-6-4-11-10-3-2-9(14)8-13(10)15-12(11)5-7-16/h8-9,16H,4-7H2,1-3H3;6-7,15H,2-5,8H2,1H3;3*3-4,9,15H,5-8H2,1-2H3;6-7,16H,2-5H2,1H3;2*2-3,8,15H,4-7H2,1H3.

What are the key properties of 8,10-difluoro-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;tris(3,8-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole);8-fluoro-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;9-fluoro-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;10-methoxy-3,8-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;5-methyl-13,15-dioxa-5,9-diazatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),2(8),10,12(16)-tetraene?

8,10-difluoro-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;tris(3,8-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole);8-fluoro-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;9-fluoro-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;10-methoxy-3,8-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;5-methyl-13,15-dioxa-5,9-diazatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),2(8),10,12(16)-tetraene has a molecular weight of 1804.38 g/mol, XLogP of 19.11, 1 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 8,10-difluoro-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;tris(3,8-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole);8-fluoro-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;9-fluoro-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;10-methoxy-3,8-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;5-methyl-13,15-dioxa-5,9-diazatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),2(8),10,12(16)-tetraene is sourced from PubChem (CID 167572609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).