16-(1,4-oxazepan-4-yl)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile;hydrochloride

C20H21ClN4O — CID 161422594

IUPAC16-(1,4-oxazepan-4-yl)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile;hydrochloride
SMILESCl.N#Cc1c2c(c(N3CCCOCC3)n3c1nc1ccccc13)CCC2
InChIInChI=1S/C20H20N4O.ClH/c21-13-16-14-5-3-6-15(14)20(23-9-4-11-25-12-10-23)24-18-8-2-1-7-17(18)22-19(16)24;/h1-2,7-8H,3-6,9-12H2;1H
InChIKeyIFBWUIGYSQAMSF-UHFFFAOYSA-N
MW368.87 g/mol
LogP3.50
Rot. Bonds1

About 16-(1,4-oxazepan-4-yl)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile;hydrochloride

16-(1,4-oxazepan-4-yl)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile;hydrochloride (PubChem CID 161422594) has the molecular formula C20H21ClN4O and a molecular weight of 368.87 g/mol. Its IUPAC name is 16-(1,4-oxazepan-4-yl)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile;hydrochloride.

Molecular Properties

Compound Name16-(1,4-oxazepan-4-yl)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile;hydrochloride
PubChem CID161422594
Molecular FormulaC20H21ClN4O
Molecular Weight368.87 g/mol
Exact Mass368.14
IUPAC Name16-(1,4-oxazepan-4-yl)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile;hydrochloride
SMILESCl.N#Cc1c2c(c(N3CCCOCC3)n3c1nc1ccccc13)CCC2
InChIInChI=1S/C20H20N4O.ClH/c21-13-16-14-5-3-6-15(14)20(23-9-4-11-25-12-10-23)24-18-8-2-1-7-17(18)22-19(16)24;/h1-2,7-8H,3-6,9-12H2;1H
InChIKeyIFBWUIGYSQAMSF-UHFFFAOYSA-N
XLogP3.50
TPSA53.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.87
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 16-(1,4-oxazepan-4-yl)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile;hydrochloride with MolForge

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Related Compounds

16-(4-phenylpiperazin-1-yl)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile
CID 71274939
16-(4-pyridin-4-ylpiperazin-1-yl)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile
CID 71274929
16-[4-(4-chlorophenyl)piperazin-1-yl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile
CID 1042673
2-acetyl-12-morpholin-4-yl-3,4-dihydro-1H-benzimidazolo[1,2-b][2,7]naphthyridine-5-carbonitrile;hydrochloride
CID 162305284
2-methyl-1,3-dimorpholin-4-ylpyrido[1,2-a]benzimidazole-4-carbonitrile;hydrochloride
CID 162159213
11-(4-methylpiperazin-1-yl)-7,8,9,10-tetrahydrobenzimidazolo[1,2-b]isoquinoline-6-carbonitrile
CID 662001
10-piperazin-1-yl-11,18-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(18),2,9,12,14,16-hexaene-2-carbonitrile
CID 71274897
16-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile
CID 743363
16-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile
CID 71274987
16-piperazin-1-yl-13-oxa-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile
CID 71274908
16-[3-(methoxymethyl)pyrrolidin-1-yl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile;hydrochloride
CID 160574643
3-chloro-2-ethyl-1-morpholin-4-ylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 14221184

Frequently Asked Questions

What is the IUPAC name of 16-(1,4-oxazepan-4-yl)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile;hydrochloride?
The IUPAC name of 16-(1,4-oxazepan-4-yl)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile;hydrochloride (CID 161422594) is 16-(1,4-oxazepan-4-yl)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile;hydrochloride.
What is the SMILES notation for 16-(1,4-oxazepan-4-yl)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile;hydrochloride?
The canonical SMILES for 16-(1,4-oxazepan-4-yl)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile;hydrochloride is Cl.N#Cc1c2c(c(N3CCCOCC3)n3c1nc1ccccc13)CCC2.
What is the InChIKey of 16-(1,4-oxazepan-4-yl)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile;hydrochloride?
The InChIKey is IFBWUIGYSQAMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O.ClH/c21-13-16-14-5-3-6-15(14)20(23-9-4-11-25-12-10-23)24-18-8-2-1-7-17(18)22-19(16)24;/h1-2,7-8H,3-6,9-12H2;1H.
What are the key properties of 16-(1,4-oxazepan-4-yl)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile;hydrochloride?
16-(1,4-oxazepan-4-yl)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile;hydrochloride has a molecular weight of 368.87 g/mol, XLogP of 3.50, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(1,4-oxazepan-4-yl)-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile;hydrochloride is sourced from PubChem (CID 161422594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).