N-tert-butyl-8,9-dimethoxy-2-oxo-3,4,5,6-tetrahydro-1H-1,5-benzodiazocine-6-carboxamide

C17H25N3O4 — CID 102579811

IUPACN-tert-butyl-8,9-dimethoxy-2-oxo-3,4,5,6-tetrahydro-1H-1,5-benzodiazocine-6-carboxamide
SMILESCOc1cc2c(cc1OC)C(C(=O)NC(C)(C)C)NCCC(=O)N2
InChIInChI=1S/C17H25N3O4/c1-17(2,3)20-16(22)15-10-8-12(23-4)13(24-5)9-11(10)19-14(21)6-7-18-15/h8-9,15,18H,6-7H2,1-5H3,(H,19,21)(H,20,22)
InChIKeyFWXLIOVEJLWNRL-UHFFFAOYSA-N
MW335.40 g/mol
LogP1.59
Rot. Bonds3

About N-tert-butyl-8,9-dimethoxy-2-oxo-3,4,5,6-tetrahydro-1H-1,5-benzodiazocine-6-carboxamide

N-tert-butyl-8,9-dimethoxy-2-oxo-3,4,5,6-tetrahydro-1H-1,5-benzodiazocine-6-carboxamide (PubChem CID 102579811) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is N-tert-butyl-8,9-dimethoxy-2-oxo-3,4,5,6-tetrahydro-1H-1,5-benzodiazocine-6-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-8,9-dimethoxy-2-oxo-3,4,5,6-tetrahydro-1H-1,5-benzodiazocine-6-carboxamide
PubChem CID102579811
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC NameN-tert-butyl-8,9-dimethoxy-2-oxo-3,4,5,6-tetrahydro-1H-1,5-benzodiazocine-6-carboxamide
SMILESCOc1cc2c(cc1OC)C(C(=O)NC(C)(C)C)NCCC(=O)N2
InChIInChI=1S/C17H25N3O4/c1-17(2,3)20-16(22)15-10-8-12(23-4)13(24-5)9-11(10)19-14(21)6-7-18-15/h8-9,15,18H,6-7H2,1-5H3,(H,19,21)(H,20,22)
InChIKeyFWXLIOVEJLWNRL-UHFFFAOYSA-N
XLogP1.59
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-8,9-dimethoxy-2-oxo-3,4,5,6-tetrahydro-1H-1,5-benzodiazocine-6-carboxamide?
The IUPAC name of N-tert-butyl-8,9-dimethoxy-2-oxo-3,4,5,6-tetrahydro-1H-1,5-benzodiazocine-6-carboxamide (CID 102579811) is N-tert-butyl-8,9-dimethoxy-2-oxo-3,4,5,6-tetrahydro-1H-1,5-benzodiazocine-6-carboxamide.
What is the SMILES notation for N-tert-butyl-8,9-dimethoxy-2-oxo-3,4,5,6-tetrahydro-1H-1,5-benzodiazocine-6-carboxamide?
The canonical SMILES for N-tert-butyl-8,9-dimethoxy-2-oxo-3,4,5,6-tetrahydro-1H-1,5-benzodiazocine-6-carboxamide is COc1cc2c(cc1OC)C(C(=O)NC(C)(C)C)NCCC(=O)N2.
What is the InChIKey of N-tert-butyl-8,9-dimethoxy-2-oxo-3,4,5,6-tetrahydro-1H-1,5-benzodiazocine-6-carboxamide?
The InChIKey is FWXLIOVEJLWNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4/c1-17(2,3)20-16(22)15-10-8-12(23-4)13(24-5)9-11(10)19-14(21)6-7-18-15/h8-9,15,18H,6-7H2,1-5H3,(H,19,21)(H,20,22).
What are the key properties of N-tert-butyl-8,9-dimethoxy-2-oxo-3,4,5,6-tetrahydro-1H-1,5-benzodiazocine-6-carboxamide?
N-tert-butyl-8,9-dimethoxy-2-oxo-3,4,5,6-tetrahydro-1H-1,5-benzodiazocine-6-carboxamide has a molecular weight of 335.40 g/mol, XLogP of 1.59, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-8,9-dimethoxy-2-oxo-3,4,5,6-tetrahydro-1H-1,5-benzodiazocine-6-carboxamide is sourced from PubChem (CID 102579811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).