N-benzyl-3-bromo-N-[2-[[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]amino]-2-oxoethyl]benzamide

C23H23BrN4O2 — CID 162690732

IUPACN-benzyl-3-bromo-N-[2-[[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]amino]-2-oxoethyl]benzamide
SMILESN#CN1[C@H]2CC[C@@H]1[C@H](NC(=O)CN(Cc1ccccc1)C(=O)c1cccc(Br)c1)C2
InChIInChI=1S/C23H23BrN4O2/c24-18-8-4-7-17(11-18)23(30)27(13-16-5-2-1-3-6-16)14-22(29)26-20-12-19-9-10-21(20)28(19)15-25/h1-8,11,19-21H,9-10,12-14H2,(H,26,29)/t19-,20+,21+/m0/s1
InChIKeyMBPRGHRUSLHWLB-PWRODBHTSA-N
MW467.37 g/mol
LogP3.29
Rot. Bonds6

About N-benzyl-3-bromo-N-[2-[[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]amino]-2-oxoethyl]benzamide

N-benzyl-3-bromo-N-[2-[[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]amino]-2-oxoethyl]benzamide (PubChem CID 162690732) has the molecular formula C23H23BrN4O2 and a molecular weight of 467.37 g/mol. Its IUPAC name is N-benzyl-3-bromo-N-[2-[[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]amino]-2-oxoethyl]benzamide.

Molecular Properties

Compound NameN-benzyl-3-bromo-N-[2-[[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]amino]-2-oxoethyl]benzamide
PubChem CID162690732
Molecular FormulaC23H23BrN4O2
Molecular Weight467.37 g/mol
Exact Mass466.10
IUPAC NameN-benzyl-3-bromo-N-[2-[[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]amino]-2-oxoethyl]benzamide
SMILESN#CN1[C@H]2CC[C@@H]1[C@H](NC(=O)CN(Cc1ccccc1)C(=O)c1cccc(Br)c1)C2
InChIInChI=1S/C23H23BrN4O2/c24-18-8-4-7-17(11-18)23(30)27(13-16-5-2-1-3-6-16)14-22(29)26-20-12-19-9-10-21(20)28(19)15-25/h1-8,11,19-21H,9-10,12-14H2,(H,26,29)/t19-,20+,21+/m0/s1
InChIKeyMBPRGHRUSLHWLB-PWRODBHTSA-N
XLogP3.29
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.37
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

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US11572374, Example 1-59
CID 162690664
US11572374, Example 12-28
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US11572374, Example 11-2
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US11572374, Example 11-5
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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-bromo-N-[2-[[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]amino]-2-oxoethyl]benzamide?
The IUPAC name of N-benzyl-3-bromo-N-[2-[[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]amino]-2-oxoethyl]benzamide (CID 162690732) is N-benzyl-3-bromo-N-[2-[[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]amino]-2-oxoethyl]benzamide.
What is the SMILES notation for N-benzyl-3-bromo-N-[2-[[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]amino]-2-oxoethyl]benzamide?
The canonical SMILES for N-benzyl-3-bromo-N-[2-[[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]amino]-2-oxoethyl]benzamide is N#CN1[C@H]2CC[C@@H]1[C@H](NC(=O)CN(Cc1ccccc1)C(=O)c1cccc(Br)c1)C2.
What is the InChIKey of N-benzyl-3-bromo-N-[2-[[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]amino]-2-oxoethyl]benzamide?
The InChIKey is MBPRGHRUSLHWLB-PWRODBHTSA-N. The full InChI is InChI=1S/C23H23BrN4O2/c24-18-8-4-7-17(11-18)23(30)27(13-16-5-2-1-3-6-16)14-22(29)26-20-12-19-9-10-21(20)28(19)15-25/h1-8,11,19-21H,9-10,12-14H2,(H,26,29)/t19-,20+,21+/m0/s1.
What are the key properties of N-benzyl-3-bromo-N-[2-[[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]amino]-2-oxoethyl]benzamide?
N-benzyl-3-bromo-N-[2-[[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]amino]-2-oxoethyl]benzamide has a molecular weight of 467.37 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-bromo-N-[2-[[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]amino]-2-oxoethyl]benzamide is sourced from PubChem (CID 162690732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).