7-(4-chloro-3-fluorophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile

C19H13ClFN3O — CID 90035969

IUPAC7-(4-chloro-3-fluorophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile
SMILESN#Cc1cc(-c2ccc(Cl)c(F)c2)c2c(c1)cc1n2CCCNC1=O
InChIInChI=1S/C19H13ClFN3O/c20-15-3-2-12(8-16(15)21)14-7-11(10-22)6-13-9-17-19(25)23-4-1-5-24(17)18(13)14/h2-3,6-9H,1,4-5H2,(H,23,25)
InChIKeyZNJVUUKFSOHZPU-UHFFFAOYSA-N
MW353.78 g/mol
LogP4.11
Rot. Bonds1

About 7-(4-chloro-3-fluorophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile

7-(4-chloro-3-fluorophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile (PubChem CID 90035969) has the molecular formula C19H13ClFN3O and a molecular weight of 353.78 g/mol. Its IUPAC name is 7-(4-chloro-3-fluorophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile.

Molecular Properties

Compound Name7-(4-chloro-3-fluorophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile
PubChem CID90035969
Molecular FormulaC19H13ClFN3O
Molecular Weight353.78 g/mol
Exact Mass353.07
IUPAC Name7-(4-chloro-3-fluorophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile
SMILESN#Cc1cc(-c2ccc(Cl)c(F)c2)c2c(c1)cc1n2CCCNC1=O
InChIInChI=1S/C19H13ClFN3O/c20-15-3-2-12(8-16(15)21)14-7-11(10-22)6-13-9-17-19(25)23-4-1-5-24(17)18(13)14/h2-3,6-9H,1,4-5H2,(H,23,25)
InChIKeyZNJVUUKFSOHZPU-UHFFFAOYSA-N
XLogP4.11
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.78
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-(4-chloro-3-fluorophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile?
The IUPAC name of 7-(4-chloro-3-fluorophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile (CID 90035969) is 7-(4-chloro-3-fluorophenyl)-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-3-fluorophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile?
The canonical SMILES for 7-(4-chloro-3-fluorophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile is N#Cc1cc(-c2ccc(Cl)c(F)c2)c2c(c1)cc1n2CCCNC1=O.
What is the InChIKey of 7-(4-chloro-3-fluorophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile?
The InChIKey is ZNJVUUKFSOHZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClFN3O/c20-15-3-2-12(8-16(15)21)14-7-11(10-22)6-13-9-17-19(25)23-4-1-5-24(17)18(13)14/h2-3,6-9H,1,4-5H2,(H,23,25).
What are the key properties of 7-(4-chloro-3-fluorophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile?
7-(4-chloro-3-fluorophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile has a molecular weight of 353.78 g/mol, XLogP of 4.11, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chloro-3-fluorophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile is sourced from PubChem (CID 90035969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).