N-[5-(3-bromophenyl)-5-phenyl-1,3-diazabicyclo[4.1.0]hept-2-en-2-yl]acetamide

C19H18BrN3O — CID 163886305

IUPACN-[5-(3-bromophenyl)-5-phenyl-1,3-diazabicyclo[4.1.0]hept-2-en-2-yl]acetamide
SMILESCC(=O)NC1=NCC(c2ccccc2)(c2cccc(Br)c2)C2CN12
InChIInChI=1S/C19H18BrN3O/c1-13(24)22-18-21-12-19(17-11-23(17)18,14-6-3-2-4-7-14)15-8-5-9-16(20)10-15/h2-10,17H,11-12H2,1H3,(H,21,22,24)
InChIKeyPXPMLVYGIFHUFT-UHFFFAOYSA-N
MW384.28 g/mol
LogP2.93
Rot. Bonds2

About N-[5-(3-bromophenyl)-5-phenyl-1,3-diazabicyclo[4.1.0]hept-2-en-2-yl]acetamide

N-[5-(3-bromophenyl)-5-phenyl-1,3-diazabicyclo[4.1.0]hept-2-en-2-yl]acetamide (PubChem CID 163886305) has the molecular formula C19H18BrN3O and a molecular weight of 384.28 g/mol. Its IUPAC name is N-[5-(3-bromophenyl)-5-phenyl-1,3-diazabicyclo[4.1.0]hept-2-en-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-(3-bromophenyl)-5-phenyl-1,3-diazabicyclo[4.1.0]hept-2-en-2-yl]acetamide
PubChem CID163886305
Molecular FormulaC19H18BrN3O
Molecular Weight384.28 g/mol
Exact Mass383.06
IUPAC NameN-[5-(3-bromophenyl)-5-phenyl-1,3-diazabicyclo[4.1.0]hept-2-en-2-yl]acetamide
SMILESCC(=O)NC1=NCC(c2ccccc2)(c2cccc(Br)c2)C2CN12
InChIInChI=1S/C19H18BrN3O/c1-13(24)22-18-21-12-19(17-11-23(17)18,14-6-3-2-4-7-14)15-8-5-9-16(20)10-15/h2-10,17H,11-12H2,1H3,(H,21,22,24)
InChIKeyPXPMLVYGIFHUFT-UHFFFAOYSA-N
XLogP2.93
TPSA44.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.28
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-(3-bromophenyl)-2-methylcyclopropane-1-carboxylic acid
CID 83488510
1-(3-bromophenyl)cyclobutane-1-carboxylic acid
CID 16769973
trans-methyl (1R,2S)-1-(3-bromophenyl)-2-phenylcyclopropane-1-carboxylate
CID 139247056
methyl 1-(3-bromophenyl)-2-methylcyclopropane-1-carboxylate
CID 116843024
N-[(5R)-4-acetyl-5-(3-bromophenyl)-5-methyl-1,3,4-thiadiazol-2-yl]acetamide
CID 990576
methyl 8-(3-bromophenyl)-8-(4-methoxyphenyl)-6-sulfanylidene-2,3,4,7-tetrahydroimidazo[1,5-a]pyrimidine-3-carboxylate
CID 59682999
1-(3-bromophenyl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide
CID 55557062
1-(3-bromophenyl)-N-(3-methylbutyl)cyclopropane-1-carboxamide
CID 134062174
2-[(4S)-4-(3-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetic acid
CID 25323209
1-(3-bromophenyl)-3-hydroxycyclopentane-1-carboxylic acid
CID 115052218
methyl 1-(3-bromophenyl)cyclobutane-1-carboxylate
CID 75487937
4-(3-bromophenyl)bicyclo[2.2.2]octane-1-carboxylic acid
CID 59610207

Frequently Asked Questions

What is the IUPAC name of N-[5-(3-bromophenyl)-5-phenyl-1,3-diazabicyclo[4.1.0]hept-2-en-2-yl]acetamide?
The IUPAC name of N-[5-(3-bromophenyl)-5-phenyl-1,3-diazabicyclo[4.1.0]hept-2-en-2-yl]acetamide (CID 163886305) is N-[5-(3-bromophenyl)-5-phenyl-1,3-diazabicyclo[4.1.0]hept-2-en-2-yl]acetamide.
What is the SMILES notation for N-[5-(3-bromophenyl)-5-phenyl-1,3-diazabicyclo[4.1.0]hept-2-en-2-yl]acetamide?
The canonical SMILES for N-[5-(3-bromophenyl)-5-phenyl-1,3-diazabicyclo[4.1.0]hept-2-en-2-yl]acetamide is CC(=O)NC1=NCC(c2ccccc2)(c2cccc(Br)c2)C2CN12.
What is the InChIKey of N-[5-(3-bromophenyl)-5-phenyl-1,3-diazabicyclo[4.1.0]hept-2-en-2-yl]acetamide?
The InChIKey is PXPMLVYGIFHUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3O/c1-13(24)22-18-21-12-19(17-11-23(17)18,14-6-3-2-4-7-14)15-8-5-9-16(20)10-15/h2-10,17H,11-12H2,1H3,(H,21,22,24).
What are the key properties of N-[5-(3-bromophenyl)-5-phenyl-1,3-diazabicyclo[4.1.0]hept-2-en-2-yl]acetamide?
N-[5-(3-bromophenyl)-5-phenyl-1,3-diazabicyclo[4.1.0]hept-2-en-2-yl]acetamide has a molecular weight of 384.28 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-bromophenyl)-5-phenyl-1,3-diazabicyclo[4.1.0]hept-2-en-2-yl]acetamide is sourced from PubChem (CID 163886305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).