N-(4-cyanophenyl)-3-methyl-1,3,4,5-tetrahydro-2,1,5-benzoxadiazepine-6-carboxamide

C17H16N4O2 — CID 155073270

IUPACN-(4-cyanophenyl)-3-methyl-1,3,4,5-tetrahydro-2,1,5-benzoxadiazepine-6-carboxamide
SMILESCC1CNc2c(cccc2C(=O)Nc2ccc(C#N)cc2)NO1
InChIInChI=1S/C17H16N4O2/c1-11-10-19-16-14(3-2-4-15(16)21-23-11)17(22)20-13-7-5-12(9-18)6-8-13/h2-8,11,19,21H,10H2,1H3,(H,20,22)
InChIKeyNDIHRUBJSUHMHG-UHFFFAOYSA-N
MW308.34 g/mol
LogP2.97
Rot. Bonds2

About N-(4-cyanophenyl)-3-methyl-1,3,4,5-tetrahydro-2,1,5-benzoxadiazepine-6-carboxamide

N-(4-cyanophenyl)-3-methyl-1,3,4,5-tetrahydro-2,1,5-benzoxadiazepine-6-carboxamide (PubChem CID 155073270) has the molecular formula C17H16N4O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is N-(4-cyanophenyl)-3-methyl-1,3,4,5-tetrahydro-2,1,5-benzoxadiazepine-6-carboxamide.

Molecular Properties

Compound NameN-(4-cyanophenyl)-3-methyl-1,3,4,5-tetrahydro-2,1,5-benzoxadiazepine-6-carboxamide
PubChem CID155073270
Molecular FormulaC17H16N4O2
Molecular Weight308.34 g/mol
Exact Mass308.13
IUPAC NameN-(4-cyanophenyl)-3-methyl-1,3,4,5-tetrahydro-2,1,5-benzoxadiazepine-6-carboxamide
SMILESCC1CNc2c(cccc2C(=O)Nc2ccc(C#N)cc2)NO1
InChIInChI=1S/C17H16N4O2/c1-11-10-19-16-14(3-2-4-15(16)21-23-11)17(22)20-13-7-5-12(9-18)6-8-13/h2-8,11,19,21H,10H2,1H3,(H,20,22)
InChIKeyNDIHRUBJSUHMHG-UHFFFAOYSA-N
XLogP2.97
TPSA86.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-cyanophenyl)-2,3-dimethylbenzamide
CID 24705905
4-[1-(2-methylidene-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl)ethenylamino]benzonitrile
CID 155072962
2-bromo-N-(4-cyanophenyl)pyridine-3-carboxamide
CID 103754024
[2-[(4-cyanophenyl)carbamoyl]phenyl]phosphonic acid
CID 122605278
N-[4-(4-cyanoanilino)phenyl]-2-fluorobenzamide
CID 112990032
N-(4-cyanophenyl)-3-fluoro-2-hydrazinylbenzamide
CID 62660804
2-(azetidin-3-yl)-N-(4-cyanophenyl)propanamide
CID 116674524
(2S)-2-methyl-4-oxo-N-phenyl-3,5-dihydro-2H-1,5-benzoxazepine-9-carboxamide
CID 121278040
N-(4-cyanophenyl)-2-fluoro-6-hydroxybenzamide
CID 104917041
2-amino-N-(4-cyanophenyl)-3-nitrobenzamide
CID 115678558
N-(4-cyanophenyl)-2-hydroxy-5-methylbenzamide
CID 5274068
N-(4-cyanophenyl)-4-methylpiperidine-2-carboxamide
CID 114422665

Frequently Asked Questions

What is the IUPAC name of N-(4-cyanophenyl)-3-methyl-1,3,4,5-tetrahydro-2,1,5-benzoxadiazepine-6-carboxamide?
The IUPAC name of N-(4-cyanophenyl)-3-methyl-1,3,4,5-tetrahydro-2,1,5-benzoxadiazepine-6-carboxamide (CID 155073270) is N-(4-cyanophenyl)-3-methyl-1,3,4,5-tetrahydro-2,1,5-benzoxadiazepine-6-carboxamide.
What is the SMILES notation for N-(4-cyanophenyl)-3-methyl-1,3,4,5-tetrahydro-2,1,5-benzoxadiazepine-6-carboxamide?
The canonical SMILES for N-(4-cyanophenyl)-3-methyl-1,3,4,5-tetrahydro-2,1,5-benzoxadiazepine-6-carboxamide is CC1CNc2c(cccc2C(=O)Nc2ccc(C#N)cc2)NO1.
What is the InChIKey of N-(4-cyanophenyl)-3-methyl-1,3,4,5-tetrahydro-2,1,5-benzoxadiazepine-6-carboxamide?
The InChIKey is NDIHRUBJSUHMHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2/c1-11-10-19-16-14(3-2-4-15(16)21-23-11)17(22)20-13-7-5-12(9-18)6-8-13/h2-8,11,19,21H,10H2,1H3,(H,20,22).
What are the key properties of N-(4-cyanophenyl)-3-methyl-1,3,4,5-tetrahydro-2,1,5-benzoxadiazepine-6-carboxamide?
N-(4-cyanophenyl)-3-methyl-1,3,4,5-tetrahydro-2,1,5-benzoxadiazepine-6-carboxamide has a molecular weight of 308.34 g/mol, XLogP of 2.97, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyanophenyl)-3-methyl-1,3,4,5-tetrahydro-2,1,5-benzoxadiazepine-6-carboxamide is sourced from PubChem (CID 155073270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).