N-cyclohexyl-2-oxo-3,4,5,6-tetrahydro-1H-1,5-benzodiazocine-6-carboxamide

C17H23N3O2 — CID 102579813

IUPACN-cyclohexyl-2-oxo-3,4,5,6-tetrahydro-1H-1,5-benzodiazocine-6-carboxamide
SMILESO=C1CCNC(C(=O)NC2CCCCC2)c2ccccc2N1
InChIInChI=1S/C17H23N3O2/c21-15-10-11-18-16(13-8-4-5-9-14(13)20-15)17(22)19-12-6-2-1-3-7-12/h4-5,8-9,12,16,18H,1-3,6-7,10-11H2,(H,19,22)(H,20,21)
InChIKeyFTDIOEIFMLPJFI-UHFFFAOYSA-N
MW301.39 g/mol
LogP2.11
Rot. Bonds2

About N-cyclohexyl-2-oxo-3,4,5,6-tetrahydro-1H-1,5-benzodiazocine-6-carboxamide

N-cyclohexyl-2-oxo-3,4,5,6-tetrahydro-1H-1,5-benzodiazocine-6-carboxamide (PubChem CID 102579813) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is N-cyclohexyl-2-oxo-3,4,5,6-tetrahydro-1H-1,5-benzodiazocine-6-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-2-oxo-3,4,5,6-tetrahydro-1H-1,5-benzodiazocine-6-carboxamide
PubChem CID102579813
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC NameN-cyclohexyl-2-oxo-3,4,5,6-tetrahydro-1H-1,5-benzodiazocine-6-carboxamide
SMILESO=C1CCNC(C(=O)NC2CCCCC2)c2ccccc2N1
InChIInChI=1S/C17H23N3O2/c21-15-10-11-18-16(13-8-4-5-9-14(13)20-15)17(22)19-12-6-2-1-3-7-12/h4-5,8-9,12,16,18H,1-3,6-7,10-11H2,(H,19,22)(H,20,21)
InChIKeyFTDIOEIFMLPJFI-UHFFFAOYSA-N
XLogP2.11
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-oxo-3,4,5,6-tetrahydro-1H-1,5-benzodiazocine-6-carboxamide?
The IUPAC name of N-cyclohexyl-2-oxo-3,4,5,6-tetrahydro-1H-1,5-benzodiazocine-6-carboxamide (CID 102579813) is N-cyclohexyl-2-oxo-3,4,5,6-tetrahydro-1H-1,5-benzodiazocine-6-carboxamide.
What is the SMILES notation for N-cyclohexyl-2-oxo-3,4,5,6-tetrahydro-1H-1,5-benzodiazocine-6-carboxamide?
The canonical SMILES for N-cyclohexyl-2-oxo-3,4,5,6-tetrahydro-1H-1,5-benzodiazocine-6-carboxamide is O=C1CCNC(C(=O)NC2CCCCC2)c2ccccc2N1.
What is the InChIKey of N-cyclohexyl-2-oxo-3,4,5,6-tetrahydro-1H-1,5-benzodiazocine-6-carboxamide?
The InChIKey is FTDIOEIFMLPJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c21-15-10-11-18-16(13-8-4-5-9-14(13)20-15)17(22)19-12-6-2-1-3-7-12/h4-5,8-9,12,16,18H,1-3,6-7,10-11H2,(H,19,22)(H,20,21).
What are the key properties of N-cyclohexyl-2-oxo-3,4,5,6-tetrahydro-1H-1,5-benzodiazocine-6-carboxamide?
N-cyclohexyl-2-oxo-3,4,5,6-tetrahydro-1H-1,5-benzodiazocine-6-carboxamide has a molecular weight of 301.39 g/mol, XLogP of 2.11, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-oxo-3,4,5,6-tetrahydro-1H-1,5-benzodiazocine-6-carboxamide is sourced from PubChem (CID 102579813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).