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

C19H15N3O — CID 136634340

IUPAC11-hydroxy-7-phenyl-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indole-9-carbonitrile
SMILESN#Cc1cc(-c2ccccc2)c2c(c1)c(O)c1n2CCCN=C1
InChIInChI=1S/C19H15N3O/c20-11-13-9-15(14-5-2-1-3-6-14)18-16(10-13)19(23)17-12-21-7-4-8-22(17)18/h1-3,5-6,9-10,12,23H,4,7-8H2
InChIKeyUEORKSROLHMZLP-UHFFFAOYSA-N
MW301.35 g/mol
LogP3.71
Rot. Bonds1

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

11-hydroxy-7-phenyl-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indole-9-carbonitrile (PubChem CID 136634340) has the molecular formula C19H15N3O and a molecular weight of 301.35 g/mol. Its IUPAC name is 11-hydroxy-7-phenyl-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indole-9-carbonitrile.

Molecular Properties

Compound Name11-hydroxy-7-phenyl-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indole-9-carbonitrile
PubChem CID136634340
Molecular FormulaC19H15N3O
Molecular Weight301.35 g/mol
Exact Mass301.12
IUPAC Name11-hydroxy-7-phenyl-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indole-9-carbonitrile
SMILESN#Cc1cc(-c2ccccc2)c2c(c1)c(O)c1n2CCCN=C1
InChIInChI=1S/C19H15N3O/c20-11-13-9-15(14-5-2-1-3-6-14)18-16(10-13)19(23)17-12-21-7-4-8-22(17)18/h1-3,5-6,9-10,12,23H,4,7-8H2
InChIKeyUEORKSROLHMZLP-UHFFFAOYSA-N
XLogP3.71
TPSA61.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-(3-fluorophenyl)-11-hydroxy-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indole-9-carbonitrile
CID 136634318
7-(4-chlorophenyl)-1-hydroxy-11-methyl-2,3,4,5-tetrahydro-1H-[1,4]diazepino[1,2-a]indole-9-carbonitrile
CID 163878252
1-(1-benzothiophen-5-yl)-5,6,7,9-tetraphenylcarbazole-3-carbonitrile
CID 134343633
7-(4-fluorophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile
CID 118341184
5-(2-phenylphenyl)benzene-1,3-dicarbonitrile
CID 126496791
7-(4-chlorophenyl)-11-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile;7-(4-fluorophenyl)-11-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile
CID 159070669
7-(4-chlorophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile
CID 90036088
7-(6-fluoro-3-pyridinyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile
CID 90035929
7-(4-nitrophenyl)-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile
CID 90036111
1-oxo-7-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-9-carbonitrile
CID 90035902
4-fluoro-3-phenylbenzonitrile
CID 46314741
2-ethyl-5-phenyl-3,4-dihydro-1H-isoquinoline-7-carbonitrile
CID 24757230

Frequently Asked Questions

What is the IUPAC name of 11-hydroxy-7-phenyl-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indole-9-carbonitrile?
The IUPAC name of 11-hydroxy-7-phenyl-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indole-9-carbonitrile (CID 136634340) is 11-hydroxy-7-phenyl-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indole-9-carbonitrile.
What is the SMILES notation for 11-hydroxy-7-phenyl-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indole-9-carbonitrile?
The canonical SMILES for 11-hydroxy-7-phenyl-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indole-9-carbonitrile is N#Cc1cc(-c2ccccc2)c2c(c1)c(O)c1n2CCCN=C1.
What is the InChIKey of 11-hydroxy-7-phenyl-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indole-9-carbonitrile?
The InChIKey is UEORKSROLHMZLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O/c20-11-13-9-15(14-5-2-1-3-6-14)18-16(10-13)19(23)17-12-21-7-4-8-22(17)18/h1-3,5-6,9-10,12,23H,4,7-8H2.
What are the key properties of 11-hydroxy-7-phenyl-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indole-9-carbonitrile?
11-hydroxy-7-phenyl-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indole-9-carbonitrile has a molecular weight of 301.35 g/mol, XLogP of 3.71, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-hydroxy-7-phenyl-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indole-9-carbonitrile is sourced from PubChem (CID 136634340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).