7-(3,4-difluorophenyl)-9-methyl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one;7-(4-fluorophenyl)-9-methyl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one;7-(4-methoxyphenyl)-9-methyl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one

C58H53F3N6O4 — CID 90036519

About 7-(3,4-difluorophenyl)-9-methyl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one;7-(4-fluorophenyl)-9-methyl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one;7-(4-methoxyphenyl)-9-methyl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one

7-(3,4-difluorophenyl)-9-methyl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one;7-(4-fluorophenyl)-9-methyl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one;7-(4-methoxyphenyl)-9-methyl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one (PubChem CID 90036519) has the molecular formula C58H53F3N6O4 and a molecular weight of 955.09 g/mol. Its IUPAC name is 7-(3,4-difluorophenyl)-9-methyl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one;7-(4-fluorophenyl)-9-methyl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one;7-(4-methoxyphenyl)-9-methyl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one.

Molecular Properties

• Compound Name: 7-(3,4-difluorophenyl)-9-methyl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one;7-(4-fluorophenyl)-9-methyl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one;7-(4-methoxyphenyl)-9-methyl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one
• PubChem CID: 90036519
• Molecular Formula: C58H53F3N6O4
• Molecular Weight: 955.09 g/mol
• Exact Mass: 954.41
• IUPAC Name: 7-(3,4-difluorophenyl)-9-methyl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one;7-(4-fluorophenyl)-9-methyl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one;7-(4-methoxyphenyl)-9-methyl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one
• SMILES: COc1ccc(-c2cc(C)cc3cc4n(c23)CCCNC4=O)cc1.Cc1cc(-c2ccc(F)c(F)c2)c2c(c1)cc1n2CCCNC1=O.Cc1cc(-c2ccc(F)cc2)c2c(c1)cc1n2CCCNC1=O
• InChI: InChI=1S/C20H20N2O2.C19H16F2N2O.C19H17FN2O/c1-13-10-15-12-18-20(23)21-8-3-9-22(18)19(15)17(11-13)14-4-6-16(24-2)7-5-14;1-11-7-13-10-17-19(24)22-5-2-6-23(17)18(13)14(8-11)12-3-4-15(20)16(21)9-12;1-12-9-14-11-17-19(23)21-7-2-8-22(17)18(14)16(10-12)13-3-5-15(20)6-4-13/h4-7,10-12H,3,8-9H2,1-2H3,(H,21,23);3-4,7-10H,2,5-6H2,1H3,(H,22,24);3-6,9-11H,2,7-8H2,1H3,(H,21,23)
• InChIKey: DWYRJDWKSXVXJC-UHFFFAOYSA-N
• XLogP: 11.68
• TPSA: 111.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	955.09
LogP ≤ 5	11.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-(3,4-difluorophenyl)-9-methyl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one;7-(4-fluorophenyl)-9-methyl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one;7-(4-methoxyphenyl)-9-methyl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one?

The IUPAC name of 7-(3,4-difluorophenyl)-9-methyl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one;7-(4-fluorophenyl)-9-methyl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one;7-(4-methoxyphenyl)-9-methyl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one (CID 90036519) is 7-(3,4-difluorophenyl)-9-methyl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one;7-(4-fluorophenyl)-9-methyl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one;7-(4-methoxyphenyl)-9-methyl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one.

What is the SMILES notation for 7-(3,4-difluorophenyl)-9-methyl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one;7-(4-fluorophenyl)-9-methyl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one;7-(4-methoxyphenyl)-9-methyl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one?

The canonical SMILES for 7-(3,4-difluorophenyl)-9-methyl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one;7-(4-fluorophenyl)-9-methyl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one;7-(4-methoxyphenyl)-9-methyl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one is COc1ccc(-c2cc(C)cc3cc4n(c23)CCCNC4=O)cc1.Cc1cc(-c2ccc(F)c(F)c2)c2c(c1)cc1n2CCCNC1=O.Cc1cc(-c2ccc(F)cc2)c2c(c1)cc1n2CCCNC1=O.

What is the InChIKey of 7-(3,4-difluorophenyl)-9-methyl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one;7-(4-fluorophenyl)-9-methyl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one;7-(4-methoxyphenyl)-9-methyl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one?

The InChIKey is DWYRJDWKSXVXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2.C19H16F2N2O.C19H17FN2O/c1-13-10-15-12-18-20(23)21-8-3-9-22(18)19(15)17(11-13)14-4-6-16(24-2)7-5-14;1-11-7-13-10-17-19(24)22-5-2-6-23(17)18(13)14(8-11)12-3-4-15(20)16(21)9-12;1-12-9-14-11-17-19(23)21-7-2-8-22(17)18(14)16(10-12)13-3-5-15(20)6-4-13/h4-7,10-12H,3,8-9H2,1-2H3,(H,21,23);3-4,7-10H,2,5-6H2,1H3,(H,22,24);3-6,9-11H,2,7-8H2,1H3,(H,21,23).

What are the key properties of 7-(3,4-difluorophenyl)-9-methyl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one;7-(4-fluorophenyl)-9-methyl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one;7-(4-methoxyphenyl)-9-methyl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one?

7-(3,4-difluorophenyl)-9-methyl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one;7-(4-fluorophenyl)-9-methyl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one;7-(4-methoxyphenyl)-9-methyl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one has a molecular weight of 955.09 g/mol, XLogP of 11.68, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3,4-difluorophenyl)-9-methyl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one;7-(4-fluorophenyl)-9-methyl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one;7-(4-methoxyphenyl)-9-methyl-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one is sourced from PubChem (CID 90036519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).