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

C16H17BrN4O2 — CID 162690664

IUPAC3-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)CNC(=O)c1cccc(Br)c1)C2
InChIInChI=1S/C16H17BrN4O2/c17-11-3-1-2-10(6-11)16(23)19-8-15(22)20-13-7-12-4-5-14(13)21(12)9-18/h1-3,6,12-14H,4-5,7-8H2,(H,19,23)(H,20,22)/t12-,13+,14+/m0/s1
InChIKeyAAGYWOVIWQIMIO-BFHYXJOUSA-N
MW377.24 g/mol
LogP1.38
Rot. Bonds4

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

3-bromo-N-[2-[[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]amino]-2-oxoethyl]benzamide (PubChem CID 162690664) has the molecular formula C16H17BrN4O2 and a molecular weight of 377.24 g/mol. Its IUPAC name is 3-bromo-N-[2-[[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]amino]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[2-[[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]amino]-2-oxoethyl]benzamide
PubChem CID162690664
Molecular FormulaC16H17BrN4O2
Molecular Weight377.24 g/mol
Exact Mass376.05
IUPAC Name3-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)CNC(=O)c1cccc(Br)c1)C2
InChIInChI=1S/C16H17BrN4O2/c17-11-3-1-2-10(6-11)16(23)19-8-15(22)20-13-7-12-4-5-14(13)21(12)9-18/h1-3,6,12-14H,4-5,7-8H2,(H,19,23)(H,20,22)/t12-,13+,14+/m0/s1
InChIKeyAAGYWOVIWQIMIO-BFHYXJOUSA-N
XLogP1.38
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.24
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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 3-bromo-N-[2-[[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]amino]-2-oxoethyl]benzamide (CID 162690664) is 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 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 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)CNC(=O)c1cccc(Br)c1)C2.
What is the InChIKey of 3-bromo-N-[2-[[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]amino]-2-oxoethyl]benzamide?
The InChIKey is AAGYWOVIWQIMIO-BFHYXJOUSA-N. The full InChI is InChI=1S/C16H17BrN4O2/c17-11-3-1-2-10(6-11)16(23)19-8-15(22)20-13-7-12-4-5-14(13)21(12)9-18/h1-3,6,12-14H,4-5,7-8H2,(H,19,23)(H,20,22)/t12-,13+,14+/m0/s1.
What are the key properties of 3-bromo-N-[2-[[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]amino]-2-oxoethyl]benzamide?
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 377.24 g/mol, XLogP of 1.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 162690664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).