2-methyl-N-[4-(5-oxo-3,4-diazabicyclo[4.1.0]hept-2-en-2-yl)phenyl]propanamide

C15H17N3O2 — CID 23458541

IUPAC2-methyl-N-[4-(5-oxo-3,4-diazabicyclo[4.1.0]hept-2-en-2-yl)phenyl]propanamide
SMILESCC(C)C(=O)Nc1ccc(C2=NNC(=O)C3CC23)cc1
InChIInChI=1S/C15H17N3O2/c1-8(2)14(19)16-10-5-3-9(4-6-10)13-11-7-12(11)15(20)18-17-13/h3-6,8,11-12H,7H2,1-2H3,(H,16,19)(H,18,20)
InChIKeyVQWMWXOVWJLPQK-UHFFFAOYSA-N
MW271.32 g/mol
LogP1.75
Rot. Bonds3

About 2-methyl-N-[4-(5-oxo-3,4-diazabicyclo[4.1.0]hept-2-en-2-yl)phenyl]propanamide

2-methyl-N-[4-(5-oxo-3,4-diazabicyclo[4.1.0]hept-2-en-2-yl)phenyl]propanamide (PubChem CID 23458541) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is 2-methyl-N-[4-(5-oxo-3,4-diazabicyclo[4.1.0]hept-2-en-2-yl)phenyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[4-(5-oxo-3,4-diazabicyclo[4.1.0]hept-2-en-2-yl)phenyl]propanamide
PubChem CID23458541
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Name2-methyl-N-[4-(5-oxo-3,4-diazabicyclo[4.1.0]hept-2-en-2-yl)phenyl]propanamide
SMILESCC(C)C(=O)Nc1ccc(C2=NNC(=O)C3CC23)cc1
InChIInChI=1S/C15H17N3O2/c1-8(2)14(19)16-10-5-3-9(4-6-10)13-11-7-12(11)15(20)18-17-13/h3-6,8,11-12H,7H2,1-2H3,(H,16,19)(H,18,20)
InChIKeyVQWMWXOVWJLPQK-UHFFFAOYSA-N
XLogP1.75
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-N-[4-(5-oxo-3,4-diazabicyclo[4.1.0]hept-2-en-2-yl)phenyl]acetamide
CID 23458565
3-bromo-2,2-dimethyl-N-[4-(5-oxo-3,4-diazabicyclo[4.1.0]hept-2-en-2-yl)phenyl]propanamide
CID 23458535
(1R,6S)-5-(4-fluorophenyl)-3,4-diazabicyclo[4.1.0]hept-4-en-2-one
CID 99646260
(1S,6R)-5-(4-fluorophenyl)-3,4-diazabicyclo[4.1.0]hept-4-en-2-one
CID 99646259
(1S,6S)-5-(4-fluorophenyl)-3,4-diazabicyclo[4.1.0]hept-4-en-2-one
CID 99646261
(1R,6S)-5-(4-bromophenyl)-3,4-diazabicyclo[4.1.0]hept-4-en-2-one
CID 99646032
2-methyl-N-[4-(5-oxo-1,4-dihydropyrazol-3-yl)phenyl]propanamide
CID 101148243
2-bromo-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]propanamide
CID 22160509
2-hydroxy-N-[4-(5-methyl-3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)phenyl]propanamide
CID 13469415
2-chloro-N-[4-(5-methyl-3-oxo-4,5-dihydro-2H-1,2,4-triazin-6-yl)phenyl]propanamide
CID 13469399
N-[4-[(4S)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl]acetamide
CID 10562323
2-acetamido-3-methyl-N-[4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]butanamide
CID 102554949

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-(5-oxo-3,4-diazabicyclo[4.1.0]hept-2-en-2-yl)phenyl]propanamide?
The IUPAC name of 2-methyl-N-[4-(5-oxo-3,4-diazabicyclo[4.1.0]hept-2-en-2-yl)phenyl]propanamide (CID 23458541) is 2-methyl-N-[4-(5-oxo-3,4-diazabicyclo[4.1.0]hept-2-en-2-yl)phenyl]propanamide.
What is the SMILES notation for 2-methyl-N-[4-(5-oxo-3,4-diazabicyclo[4.1.0]hept-2-en-2-yl)phenyl]propanamide?
The canonical SMILES for 2-methyl-N-[4-(5-oxo-3,4-diazabicyclo[4.1.0]hept-2-en-2-yl)phenyl]propanamide is CC(C)C(=O)Nc1ccc(C2=NNC(=O)C3CC23)cc1.
What is the InChIKey of 2-methyl-N-[4-(5-oxo-3,4-diazabicyclo[4.1.0]hept-2-en-2-yl)phenyl]propanamide?
The InChIKey is VQWMWXOVWJLPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-8(2)14(19)16-10-5-3-9(4-6-10)13-11-7-12(11)15(20)18-17-13/h3-6,8,11-12H,7H2,1-2H3,(H,16,19)(H,18,20).
What are the key properties of 2-methyl-N-[4-(5-oxo-3,4-diazabicyclo[4.1.0]hept-2-en-2-yl)phenyl]propanamide?
2-methyl-N-[4-(5-oxo-3,4-diazabicyclo[4.1.0]hept-2-en-2-yl)phenyl]propanamide has a molecular weight of 271.32 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-(5-oxo-3,4-diazabicyclo[4.1.0]hept-2-en-2-yl)phenyl]propanamide is sourced from PubChem (CID 23458541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).