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

C14H19N3O2 — CID 102579816

IUPAC2-oxo-N-propan-2-yl-3,4,5,6-tetrahydro-1H-1,5-benzodiazocine-6-carboxamide
SMILESCC(C)NC(=O)C1NCCC(=O)Nc2ccccc21
InChIInChI=1S/C14H19N3O2/c1-9(2)16-14(19)13-10-5-3-4-6-11(10)17-12(18)7-8-15-13/h3-6,9,13,15H,7-8H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyHPSHGCRUQSXVOD-UHFFFAOYSA-N
MW261.32 g/mol
LogP1.18
Rot. Bonds2

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

2-oxo-N-propan-2-yl-3,4,5,6-tetrahydro-1H-1,5-benzodiazocine-6-carboxamide (PubChem CID 102579816) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 2-oxo-N-propan-2-yl-3,4,5,6-tetrahydro-1H-1,5-benzodiazocine-6-carboxamide.

Molecular Properties

Compound Name2-oxo-N-propan-2-yl-3,4,5,6-tetrahydro-1H-1,5-benzodiazocine-6-carboxamide
PubChem CID102579816
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name2-oxo-N-propan-2-yl-3,4,5,6-tetrahydro-1H-1,5-benzodiazocine-6-carboxamide
SMILESCC(C)NC(=O)C1NCCC(=O)Nc2ccccc21
InChIInChI=1S/C14H19N3O2/c1-9(2)16-14(19)13-10-5-3-4-6-11(10)17-12(18)7-8-15-13/h3-6,9,13,15H,7-8H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyHPSHGCRUQSXVOD-UHFFFAOYSA-N
XLogP1.18
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-cyclohexyl-2-oxo-3,4,5,6-tetrahydro-1H-1,5-benzodiazocine-6-carboxamide
CID 102579813
N-but-3-yn-2-yl-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 114417295
N-butan-2-yl-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
CID 4616929
N-[(1S)-1-pyridin-2-ylethyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 81392055
N-(1-ethylsulfanylpropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 115739946
2-oxo-N-pentan-2-yl-3,4-dihydro-1H-quinoline-4-carboxamide
CID 42933282
N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 103815072
N-hexan-3-yl-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 62118209
(2S)-2-(1,2,3,4-tetrahydroisoquinoline-1-carbonylamino)pentanoic acid
CID 107565087
N-tert-butyl-8,9-dimethoxy-2-oxo-3,4,5,6-tetrahydro-1H-1,5-benzodiazocine-6-carboxamide
CID 102579811
N-(2-methyl-3-pyrrolidin-1-ylpropyl)-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
CID 87025928
2-oxo-N-(2-propan-2-ylphenyl)-3,4-dihydro-1H-quinoline-4-carboxamide
CID 110702917

Frequently Asked Questions

What is the IUPAC name of 2-oxo-N-propan-2-yl-3,4,5,6-tetrahydro-1H-1,5-benzodiazocine-6-carboxamide?
The IUPAC name of 2-oxo-N-propan-2-yl-3,4,5,6-tetrahydro-1H-1,5-benzodiazocine-6-carboxamide (CID 102579816) is 2-oxo-N-propan-2-yl-3,4,5,6-tetrahydro-1H-1,5-benzodiazocine-6-carboxamide.
What is the SMILES notation for 2-oxo-N-propan-2-yl-3,4,5,6-tetrahydro-1H-1,5-benzodiazocine-6-carboxamide?
The canonical SMILES for 2-oxo-N-propan-2-yl-3,4,5,6-tetrahydro-1H-1,5-benzodiazocine-6-carboxamide is CC(C)NC(=O)C1NCCC(=O)Nc2ccccc21.
What is the InChIKey of 2-oxo-N-propan-2-yl-3,4,5,6-tetrahydro-1H-1,5-benzodiazocine-6-carboxamide?
The InChIKey is HPSHGCRUQSXVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-9(2)16-14(19)13-10-5-3-4-6-11(10)17-12(18)7-8-15-13/h3-6,9,13,15H,7-8H2,1-2H3,(H,16,19)(H,17,18).
What are the key properties of 2-oxo-N-propan-2-yl-3,4,5,6-tetrahydro-1H-1,5-benzodiazocine-6-carboxamide?
2-oxo-N-propan-2-yl-3,4,5,6-tetrahydro-1H-1,5-benzodiazocine-6-carboxamide has a molecular weight of 261.32 g/mol, XLogP of 1.18, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-N-propan-2-yl-3,4,5,6-tetrahydro-1H-1,5-benzodiazocine-6-carboxamide is sourced from PubChem (CID 102579816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).