7-(2,3,4,5,6-pentafluorophenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole

C18H13F5N2 — CID 22720513

IUPAC7-(2,3,4,5,6-pentafluorophenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole
SMILESFc1c(F)c(F)c(-c2cccc3cc4n(c23)CCNCC4)c(F)c1F
InChIInChI=1S/C18H13F5N2/c19-13-12(14(20)16(22)17(23)15(13)21)11-3-1-2-9-8-10-4-5-24-6-7-25(10)18(9)11/h1-3,8,24H,4-7H2
InChIKeyGJUOIQKZCQIRJN-UHFFFAOYSA-N
MW352.31 g/mol
LogP4.15
Rot. Bonds1

About 7-(2,3,4,5,6-pentafluorophenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole

7-(2,3,4,5,6-pentafluorophenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole (PubChem CID 22720513) has the molecular formula C18H13F5N2 and a molecular weight of 352.31 g/mol. Its IUPAC name is 7-(2,3,4,5,6-pentafluorophenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole.

Molecular Properties

Compound Name7-(2,3,4,5,6-pentafluorophenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole
PubChem CID22720513
Molecular FormulaC18H13F5N2
Molecular Weight352.31 g/mol
Exact Mass352.10
IUPAC Name7-(2,3,4,5,6-pentafluorophenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole
SMILESFc1c(F)c(F)c(-c2cccc3cc4n(c23)CCNCC4)c(F)c1F
InChIInChI=1S/C18H13F5N2/c19-13-12(14(20)16(22)17(23)15(13)21)11-3-1-2-9-8-10-4-5-24-6-7-25(10)18(9)11/h1-3,8,24H,4-7H2
InChIKeyGJUOIQKZCQIRJN-UHFFFAOYSA-N
XLogP4.15
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.31
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(2,3,4,5,6-pentafluorophenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole?
The IUPAC name of 7-(2,3,4,5,6-pentafluorophenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole (CID 22720513) is 7-(2,3,4,5,6-pentafluorophenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole.
What is the SMILES notation for 7-(2,3,4,5,6-pentafluorophenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole?
The canonical SMILES for 7-(2,3,4,5,6-pentafluorophenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole is Fc1c(F)c(F)c(-c2cccc3cc4n(c23)CCNCC4)c(F)c1F.
What is the InChIKey of 7-(2,3,4,5,6-pentafluorophenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole?
The InChIKey is GJUOIQKZCQIRJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F5N2/c19-13-12(14(20)16(22)17(23)15(13)21)11-3-1-2-9-8-10-4-5-24-6-7-25(10)18(9)11/h1-3,8,24H,4-7H2.
What are the key properties of 7-(2,3,4,5,6-pentafluorophenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole?
7-(2,3,4,5,6-pentafluorophenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole has a molecular weight of 352.31 g/mol, XLogP of 4.15, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,3,4,5,6-pentafluorophenyl)-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,7-a]indole is sourced from PubChem (CID 22720513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).