7-(4-chloro-2-fluorophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;6-(3,5-difluorophenyl)-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile;7-(2,4-difluorophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile

C56H37ClF5N9O3 — CID 90036522

About 7-(4-chloro-2-fluorophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;6-(3,5-difluorophenyl)-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile;7-(2,4-difluorophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile

7-(4-chloro-2-fluorophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;6-(3,5-difluorophenyl)-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile;7-(2,4-difluorophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile (PubChem CID 90036522) has the molecular formula C56H37ClF5N9O3 and a molecular weight of 1014.41 g/mol. Its IUPAC name is 7-(4-chloro-2-fluorophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;6-(3,5-difluorophenyl)-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile;7-(2,4-difluorophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile.

Molecular Properties

• Compound Name: 7-(4-chloro-2-fluorophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;6-(3,5-difluorophenyl)-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile;7-(2,4-difluorophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile
• PubChem CID: 90036522
• Molecular Formula: C56H37ClF5N9O3
• Molecular Weight: 1014.41 g/mol
• Exact Mass: 1013.26
• IUPAC Name: 7-(4-chloro-2-fluorophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;6-(3,5-difluorophenyl)-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile;7-(2,4-difluorophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile
• SMILES: N#Cc1cc(-c2cc(F)cc(F)c2)c2c(c1)cc1n2CCNC1=O.N#Cc1cc(-c2ccc(Cl)cc2F)c2c(c1)cc1n2CCCNC1=O.N#Cc1cc(-c2ccc(F)cc2F)c2c(c1)cc1n2CCCNC1=O
• InChI: InChI=1S/C19H13ClFN3O.C19H13F2N3O.C18H11F2N3O/c2*20-13-2-3-14(16(21)9-13)15-7-11(10-22)6-12-8-17-19(25)23-4-1-5-24(17)18(12)15;19-13-5-11(6-14(20)8-13)15-4-10(9-21)3-12-7-16-18(24)22-1-2-23(16)17(12)15/h2*2-3,6-9H,1,4-5H2,(H,23,25);3-8H,1-2H2,(H,22,24)
• InChIKey: HQRQEZROQZCRSU-UHFFFAOYSA-N
• XLogP: 10.90
• TPSA: 173.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1014.41
LogP ≤ 5	10.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-(4-chloro-2-fluorophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;6-(3,5-difluorophenyl)-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile;7-(2,4-difluorophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile?

The IUPAC name of 7-(4-chloro-2-fluorophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;6-(3,5-difluorophenyl)-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile;7-(2,4-difluorophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile (CID 90036522) is 7-(4-chloro-2-fluorophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;6-(3,5-difluorophenyl)-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile;7-(2,4-difluorophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile.

What is the SMILES notation for 7-(4-chloro-2-fluorophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;6-(3,5-difluorophenyl)-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile;7-(2,4-difluorophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile?

The canonical SMILES for 7-(4-chloro-2-fluorophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;6-(3,5-difluorophenyl)-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile;7-(2,4-difluorophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile is N#Cc1cc(-c2cc(F)cc(F)c2)c2c(c1)cc1n2CCNC1=O.N#Cc1cc(-c2ccc(Cl)cc2F)c2c(c1)cc1n2CCCNC1=O.N#Cc1cc(-c2ccc(F)cc2F)c2c(c1)cc1n2CCCNC1=O.

What is the InChIKey of 7-(4-chloro-2-fluorophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;6-(3,5-difluorophenyl)-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile;7-(2,4-difluorophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile?

The InChIKey is HQRQEZROQZCRSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClFN3O.C19H13F2N3O.C18H11F2N3O/c2*20-13-2-3-14(16(21)9-13)15-7-11(10-22)6-12-8-17-19(25)23-4-1-5-24(17)18(12)15;19-13-5-11(6-14(20)8-13)15-4-10(9-21)3-12-7-16-18(24)22-1-2-23(16)17(12)15/h2*2-3,6-9H,1,4-5H2,(H,23,25);3-8H,1-2H2,(H,22,24).

What are the key properties of 7-(4-chloro-2-fluorophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;6-(3,5-difluorophenyl)-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile;7-(2,4-difluorophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile?

7-(4-chloro-2-fluorophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;6-(3,5-difluorophenyl)-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile;7-(2,4-difluorophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile has a molecular weight of 1014.41 g/mol, XLogP of 10.90, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-chloro-2-fluorophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;6-(3,5-difluorophenyl)-1-oxo-3,4-dihydro-2H-pyrazino[1,2-a]indole-8-carbonitrile;7-(2,4-difluorophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile is sourced from PubChem (CID 90036522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).