7-(3-fluorophenyl)-11-hydroxy-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indole-9-carbonitrile

C19H14FN3O — CID 136634318

IUPAC7-(3-fluorophenyl)-11-hydroxy-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indole-9-carbonitrile
SMILESN#Cc1cc(-c2cccc(F)c2)c2c(c1)c(O)c1n2CCCN=C1
InChIInChI=1S/C19H14FN3O/c20-14-4-1-3-13(9-14)15-7-12(10-21)8-16-18(15)23-6-2-5-22-11-17(23)19(16)24/h1,3-4,7-9,11,24H,2,5-6H2
InChIKeyJKYRSGJUFFZXEA-UHFFFAOYSA-N
MW319.34 g/mol
LogP3.85
Rot. Bonds1

About 7-(3-fluorophenyl)-11-hydroxy-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indole-9-carbonitrile

7-(3-fluorophenyl)-11-hydroxy-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indole-9-carbonitrile (PubChem CID 136634318) has the molecular formula C19H14FN3O and a molecular weight of 319.34 g/mol. Its IUPAC name is 7-(3-fluorophenyl)-11-hydroxy-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indole-9-carbonitrile.

Molecular Properties

Compound Name7-(3-fluorophenyl)-11-hydroxy-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indole-9-carbonitrile
PubChem CID136634318
Molecular FormulaC19H14FN3O
Molecular Weight319.34 g/mol
Exact Mass319.11
IUPAC Name7-(3-fluorophenyl)-11-hydroxy-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indole-9-carbonitrile
SMILESN#Cc1cc(-c2cccc(F)c2)c2c(c1)c(O)c1n2CCCN=C1
InChIInChI=1S/C19H14FN3O/c20-14-4-1-3-13(9-14)15-7-12(10-21)8-16-18(15)23-6-2-5-22-11-17(23)19(16)24/h1,3-4,7-9,11,24H,2,5-6H2
InChIKeyJKYRSGJUFFZXEA-UHFFFAOYSA-N
XLogP3.85
TPSA61.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(3-fluorophenyl)-11-hydroxy-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indole-9-carbonitrile?
The IUPAC name of 7-(3-fluorophenyl)-11-hydroxy-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indole-9-carbonitrile (CID 136634318) is 7-(3-fluorophenyl)-11-hydroxy-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indole-9-carbonitrile.
What is the SMILES notation for 7-(3-fluorophenyl)-11-hydroxy-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indole-9-carbonitrile?
The canonical SMILES for 7-(3-fluorophenyl)-11-hydroxy-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indole-9-carbonitrile is N#Cc1cc(-c2cccc(F)c2)c2c(c1)c(O)c1n2CCCN=C1.
What is the InChIKey of 7-(3-fluorophenyl)-11-hydroxy-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indole-9-carbonitrile?
The InChIKey is JKYRSGJUFFZXEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FN3O/c20-14-4-1-3-13(9-14)15-7-12(10-21)8-16-18(15)23-6-2-5-22-11-17(23)19(16)24/h1,3-4,7-9,11,24H,2,5-6H2.
What are the key properties of 7-(3-fluorophenyl)-11-hydroxy-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indole-9-carbonitrile?
7-(3-fluorophenyl)-11-hydroxy-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indole-9-carbonitrile has a molecular weight of 319.34 g/mol, XLogP of 3.85, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-fluorophenyl)-11-hydroxy-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indole-9-carbonitrile is sourced from PubChem (CID 136634318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).