8,9-dimethoxy-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;8,10-dimethoxy-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;9-fluoro-8-methoxy-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;10-fluoro-8-methoxy-3-methyl-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

C72H90F2N10O8 — CID 167697087

About 8,9-dimethoxy-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;8,10-dimethoxy-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;9-fluoro-8-methoxy-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;10-fluoro-8-methoxy-3-methyl-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

8,9-dimethoxy-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;8,10-dimethoxy-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;9-fluoro-8-methoxy-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;10-fluoro-8-methoxy-3-methyl-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 167697087) has the molecular formula C72H90F2N10O8 and a molecular weight of 1261.57 g/mol. Its IUPAC name is 8,9-dimethoxy-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;8,10-dimethoxy-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;9-fluoro-8-methoxy-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;10-fluoro-8-methoxy-3-methyl-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: 8,9-dimethoxy-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;8,10-dimethoxy-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;9-fluoro-8-methoxy-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;10-fluoro-8-methoxy-3-methyl-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: 167697087
• Molecular Formula: C72H90F2N10O8
• Molecular Weight: 1261.57 g/mol
• Exact Mass: 1260.69
• IUPAC Name: 8,9-dimethoxy-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;8,10-dimethoxy-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;9-fluoro-8-methoxy-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;10-fluoro-8-methoxy-3-methyl-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]c3cc4c(cc3c2CC1)OCO4.COc1cc(F)c2c3c([nH]c2c1)CCN(C)CC3.COc1cc(OC)c2c3c([nH]c2c1)CCN(C)CC3.COc1cc2[nH]c3c(c2cc1F)CCN(C)CC3.COc1cc2[nH]c3c(c2cc1OC)CCN(C)CC3
• InChI: InChI=1S/2C15H20N2O2.2C14H17FN2O.C14H16N2O2/c1-17-6-4-11-12(5-7-17)16-13-8-10(18-2)9-14(19-3)15(11)13;1-17-6-4-10-11-8-14(18-2)15(19-3)9-13(11)16-12(10)5-7-17;1-17-5-3-10-12(4-6-17)16-13-8-9(18-2)7-11(15)14(10)13;1-17-5-3-9-10-7-11(15)14(18-2)8-13(10)16-12(9)4-6-17;1-16-4-2-9-10-6-13-14(18-8-17-13)7-12(10)15-11(9)3-5-16/h2*8-9,16H,4-7H2,1-3H3;2*7-8,16H,3-6H2,1-2H3;6-7,15H,2-5,8H2,1H3
• InChIKey: XUXIFQYOJVDTHA-UHFFFAOYSA-N
• XLogP: 11.05
• TPSA: 168.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1261.57
LogP ≤ 5	11.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8,9-dimethoxy-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;8,10-dimethoxy-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;9-fluoro-8-methoxy-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;10-fluoro-8-methoxy-3-methyl-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 8,9-dimethoxy-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;8,10-dimethoxy-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;9-fluoro-8-methoxy-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;10-fluoro-8-methoxy-3-methyl-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 167697087) is 8,9-dimethoxy-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;8,10-dimethoxy-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;9-fluoro-8-methoxy-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;10-fluoro-8-methoxy-3-methyl-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 8,9-dimethoxy-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;8,10-dimethoxy-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;9-fluoro-8-methoxy-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;10-fluoro-8-methoxy-3-methyl-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 8,9-dimethoxy-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;8,10-dimethoxy-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;9-fluoro-8-methoxy-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;10-fluoro-8-methoxy-3-methyl-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]c3cc4c(cc3c2CC1)OCO4.COc1cc(F)c2c3c([nH]c2c1)CCN(C)CC3.COc1cc(OC)c2c3c([nH]c2c1)CCN(C)CC3.COc1cc2[nH]c3c(c2cc1F)CCN(C)CC3.COc1cc2[nH]c3c(c2cc1OC)CCN(C)CC3.

What is the InChIKey of 8,9-dimethoxy-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;8,10-dimethoxy-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;9-fluoro-8-methoxy-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;10-fluoro-8-methoxy-3-methyl-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 XUXIFQYOJVDTHA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H20N2O2.2C14H17FN2O.C14H16N2O2/c1-17-6-4-11-12(5-7-17)16-13-8-10(18-2)9-14(19-3)15(11)13;1-17-6-4-10-11-8-14(18-2)15(19-3)9-13(11)16-12(10)5-7-17;1-17-5-3-10-12(4-6-17)16-13-8-9(18-2)7-11(15)14(10)13;1-17-5-3-9-10-7-11(15)14(18-2)8-13(10)16-12(9)4-6-17;1-16-4-2-9-10-6-13-14(18-8-17-13)7-12(10)15-11(9)3-5-16/h2*8-9,16H,4-7H2,1-3H3;2*7-8,16H,3-6H2,1-2H3;6-7,15H,2-5,8H2,1H3.

What are the key properties of 8,9-dimethoxy-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;8,10-dimethoxy-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;9-fluoro-8-methoxy-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;10-fluoro-8-methoxy-3-methyl-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?

8,9-dimethoxy-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;8,10-dimethoxy-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;9-fluoro-8-methoxy-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;10-fluoro-8-methoxy-3-methyl-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 1261.57 g/mol, XLogP of 11.05, 6 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 8,9-dimethoxy-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;8,10-dimethoxy-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;9-fluoro-8-methoxy-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole;10-fluoro-8-methoxy-3-methyl-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 167697087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).