2-chloro-N-[4-[3-oxo-3-(7-oxo-2,6-diazabicyclo[3.2.0]heptan-2-yl)prop-1-enyl]phenyl]acetamide

C16H16ClN3O3 — CID 70016294

IUPAC2-chloro-N-[4-[3-oxo-3-(7-oxo-2,6-diazabicyclo[3.2.0]heptan-2-yl)prop-1-enyl]phenyl]acetamide
SMILESO=C(CCl)Nc1ccc(C=CC(=O)N2CCC3NC(=O)C32)cc1
InChIInChI=1S/C16H16ClN3O3/c17-9-13(21)18-11-4-1-10(2-5-11)3-6-14(22)20-8-7-12-15(20)16(23)19-12/h1-6,12,15H,7-9H2,(H,18,21)(H,19,23)
InChIKeyCPZNVGLEWXGORW-UHFFFAOYSA-N
MW333.78 g/mol
LogP0.98
Rot. Bonds4

About 2-chloro-N-[4-[3-oxo-3-(7-oxo-2,6-diazabicyclo[3.2.0]heptan-2-yl)prop-1-enyl]phenyl]acetamide

2-chloro-N-[4-[3-oxo-3-(7-oxo-2,6-diazabicyclo[3.2.0]heptan-2-yl)prop-1-enyl]phenyl]acetamide (PubChem CID 70016294) has the molecular formula C16H16ClN3O3 and a molecular weight of 333.78 g/mol. Its IUPAC name is 2-chloro-N-[4-[3-oxo-3-(7-oxo-2,6-diazabicyclo[3.2.0]heptan-2-yl)prop-1-enyl]phenyl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[4-[3-oxo-3-(7-oxo-2,6-diazabicyclo[3.2.0]heptan-2-yl)prop-1-enyl]phenyl]acetamide
PubChem CID70016294
Molecular FormulaC16H16ClN3O3
Molecular Weight333.78 g/mol
Exact Mass333.09
IUPAC Name2-chloro-N-[4-[3-oxo-3-(7-oxo-2,6-diazabicyclo[3.2.0]heptan-2-yl)prop-1-enyl]phenyl]acetamide
SMILESO=C(CCl)Nc1ccc(C=CC(=O)N2CCC3NC(=O)C32)cc1
InChIInChI=1S/C16H16ClN3O3/c17-9-13(21)18-11-4-1-10(2-5-11)3-6-14(22)20-8-7-12-15(20)16(23)19-12/h1-6,12,15H,7-9H2,(H,18,21)(H,19,23)
InChIKeyCPZNVGLEWXGORW-UHFFFAOYSA-N
XLogP0.98
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.78
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5R)-N-(4-aminophenyl)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-2-carboxamide
CID 143813349
(1S,5R)-2-[3-(furan-2-yl)prop-2-enoyl]-2,6-diazabicyclo[3.2.0]heptan-7-one
CID 70017633
N-(4-aminophenyl)-2-chloroacetamide
CID 17325387
2-chloro-N-(4-fluorophenyl)acetamide
CID 532065
benzyl (1S,5R)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate
CID 10658069
(E)-3-[4-[3-(cyclopropylamino)propanoylamino]phenyl]prop-2-enoic acid
CID 115342324
N-[4-[(E)-3-[(3aS,6R,6aR)-4-methylsulfonyl-5-oxo-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide
CID 18395739
2-chloro-N-(4-cyclopentyloxyphenyl)acetamide
CID 39356793
N-[4-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]phenyl]acetamide
CID 39878522
(E)-3-[4-[(2-cyclobutylacetyl)amino]phenyl]prop-2-enoic acid
CID 103925644
(1S,5R)-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
CID 70017710
2-chloro-N-[4-[4-(2-chloroacetyl)piperazin-1-yl]phenyl]acetamide
CID 15341403

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[3-oxo-3-(7-oxo-2,6-diazabicyclo[3.2.0]heptan-2-yl)prop-1-enyl]phenyl]acetamide?
The IUPAC name of 2-chloro-N-[4-[3-oxo-3-(7-oxo-2,6-diazabicyclo[3.2.0]heptan-2-yl)prop-1-enyl]phenyl]acetamide (CID 70016294) is 2-chloro-N-[4-[3-oxo-3-(7-oxo-2,6-diazabicyclo[3.2.0]heptan-2-yl)prop-1-enyl]phenyl]acetamide.
What is the SMILES notation for 2-chloro-N-[4-[3-oxo-3-(7-oxo-2,6-diazabicyclo[3.2.0]heptan-2-yl)prop-1-enyl]phenyl]acetamide?
The canonical SMILES for 2-chloro-N-[4-[3-oxo-3-(7-oxo-2,6-diazabicyclo[3.2.0]heptan-2-yl)prop-1-enyl]phenyl]acetamide is O=C(CCl)Nc1ccc(C=CC(=O)N2CCC3NC(=O)C32)cc1.
What is the InChIKey of 2-chloro-N-[4-[3-oxo-3-(7-oxo-2,6-diazabicyclo[3.2.0]heptan-2-yl)prop-1-enyl]phenyl]acetamide?
The InChIKey is CPZNVGLEWXGORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O3/c17-9-13(21)18-11-4-1-10(2-5-11)3-6-14(22)20-8-7-12-15(20)16(23)19-12/h1-6,12,15H,7-9H2,(H,18,21)(H,19,23).
What are the key properties of 2-chloro-N-[4-[3-oxo-3-(7-oxo-2,6-diazabicyclo[3.2.0]heptan-2-yl)prop-1-enyl]phenyl]acetamide?
2-chloro-N-[4-[3-oxo-3-(7-oxo-2,6-diazabicyclo[3.2.0]heptan-2-yl)prop-1-enyl]phenyl]acetamide has a molecular weight of 333.78 g/mol, XLogP of 0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[3-oxo-3-(7-oxo-2,6-diazabicyclo[3.2.0]heptan-2-yl)prop-1-enyl]phenyl]acetamide is sourced from PubChem (CID 70016294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).