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

C14H15N3O2 — CID 23458494

IUPACN-[3-(5-oxo-3,4-diazabicyclo[4.1.0]hept-2-en-2-yl)phenyl]propanamide
SMILESCCC(=O)Nc1cccc(C2=NNC(=O)C3CC23)c1
InChIInChI=1S/C14H15N3O2/c1-2-12(18)15-9-5-3-4-8(6-9)13-10-7-11(10)14(19)17-16-13/h3-6,10-11H,2,7H2,1H3,(H,15,18)(H,17,19)
InChIKeyCLZXWFSHNIVSMY-UHFFFAOYSA-N
MW257.29 g/mol
LogP1.51
Rot. Bonds3

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

N-[3-(5-oxo-3,4-diazabicyclo[4.1.0]hept-2-en-2-yl)phenyl]propanamide (PubChem CID 23458494) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is N-[3-(5-oxo-3,4-diazabicyclo[4.1.0]hept-2-en-2-yl)phenyl]propanamide.

Molecular Properties

Compound NameN-[3-(5-oxo-3,4-diazabicyclo[4.1.0]hept-2-en-2-yl)phenyl]propanamide
PubChem CID23458494
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC NameN-[3-(5-oxo-3,4-diazabicyclo[4.1.0]hept-2-en-2-yl)phenyl]propanamide
SMILESCCC(=O)Nc1cccc(C2=NNC(=O)C3CC23)c1
InChIInChI=1S/C14H15N3O2/c1-2-12(18)15-9-5-3-4-8(6-9)13-10-7-11(10)14(19)17-16-13/h3-6,10-11H,2,7H2,1H3,(H,15,18)(H,17,19)
InChIKeyCLZXWFSHNIVSMY-UHFFFAOYSA-N
XLogP1.51
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.51
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
N-[3-(octylamino)phenyl]propanamide
CID 43130255
N,N'-bis[3-(propanoylamino)phenyl]nonanediamide
CID 17188809
N-[3-(6-chloropyridazin-3-yl)phenyl]propanamide
CID 14280296
N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
CID 41489286
N-[3-(propanoylamino)phenyl]piperidine-4-carboxamide
CID 54794417
N-(3-acetylphenyl)propanamide
CID 903063
N-(3-imidazo[1,2-a]pyridin-2-ylphenyl)propanamide
CID 877528
N-[3-(hydroxymethyl)phenyl]propanamide
CID 12959862
ethyl 3-butyl-2-oxo-4-phenyl-6-[3-(propanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42661168
N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]propanamide
CID 953590
N-(3-aminophenyl)-2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)acetamide
CID 64836220

Frequently Asked Questions

What is the IUPAC name of N-[3-(5-oxo-3,4-diazabicyclo[4.1.0]hept-2-en-2-yl)phenyl]propanamide?
The IUPAC name of N-[3-(5-oxo-3,4-diazabicyclo[4.1.0]hept-2-en-2-yl)phenyl]propanamide (CID 23458494) is N-[3-(5-oxo-3,4-diazabicyclo[4.1.0]hept-2-en-2-yl)phenyl]propanamide.
What is the SMILES notation for N-[3-(5-oxo-3,4-diazabicyclo[4.1.0]hept-2-en-2-yl)phenyl]propanamide?
The canonical SMILES for N-[3-(5-oxo-3,4-diazabicyclo[4.1.0]hept-2-en-2-yl)phenyl]propanamide is CCC(=O)Nc1cccc(C2=NNC(=O)C3CC23)c1.
What is the InChIKey of N-[3-(5-oxo-3,4-diazabicyclo[4.1.0]hept-2-en-2-yl)phenyl]propanamide?
The InChIKey is CLZXWFSHNIVSMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c1-2-12(18)15-9-5-3-4-8(6-9)13-10-7-11(10)14(19)17-16-13/h3-6,10-11H,2,7H2,1H3,(H,15,18)(H,17,19).
What are the key properties of N-[3-(5-oxo-3,4-diazabicyclo[4.1.0]hept-2-en-2-yl)phenyl]propanamide?
N-[3-(5-oxo-3,4-diazabicyclo[4.1.0]hept-2-en-2-yl)phenyl]propanamide has a molecular weight of 257.29 g/mol, XLogP of 1.51, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-oxo-3,4-diazabicyclo[4.1.0]hept-2-en-2-yl)phenyl]propanamide is sourced from PubChem (CID 23458494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).