2-bromo-5-fluoro-N-[3-[[(2S,3R)-2-methyloxolan-3-yl]amino]-3-oxopropyl]benzamide

C15H18BrFN2O3 — CID 97249833

IUPAC2-bromo-5-fluoro-N-[3-[[(2S,3R)-2-methyloxolan-3-yl]amino]-3-oxopropyl]benzamide
SMILESC[C@@H]1OCC[C@H]1NC(=O)CCNC(=O)c1cc(F)ccc1Br
InChIInChI=1S/C15H18BrFN2O3/c1-9-13(5-7-22-9)19-14(20)4-6-18-15(21)11-8-10(17)2-3-12(11)16/h2-3,8-9,13H,4-7H2,1H3,(H,18,21)(H,19,20)/t9-,13+/m0/s1
InChIKeyFROLOMDGRUOZIC-TVQRCGJNSA-N
MW373.22 g/mol
LogP2.00
Rot. Bonds5

About 2-bromo-5-fluoro-N-[3-[[(2S,3R)-2-methyloxolan-3-yl]amino]-3-oxopropyl]benzamide

2-bromo-5-fluoro-N-[3-[[(2S,3R)-2-methyloxolan-3-yl]amino]-3-oxopropyl]benzamide (PubChem CID 97249833) has the molecular formula C15H18BrFN2O3 and a molecular weight of 373.22 g/mol. Its IUPAC name is 2-bromo-5-fluoro-N-[3-[[(2S,3R)-2-methyloxolan-3-yl]amino]-3-oxopropyl]benzamide.

Molecular Properties

Compound Name2-bromo-5-fluoro-N-[3-[[(2S,3R)-2-methyloxolan-3-yl]amino]-3-oxopropyl]benzamide
PubChem CID97249833
Molecular FormulaC15H18BrFN2O3
Molecular Weight373.22 g/mol
Exact Mass372.05
IUPAC Name2-bromo-5-fluoro-N-[3-[[(2S,3R)-2-methyloxolan-3-yl]amino]-3-oxopropyl]benzamide
SMILESC[C@@H]1OCC[C@H]1NC(=O)CCNC(=O)c1cc(F)ccc1Br
InChIInChI=1S/C15H18BrFN2O3/c1-9-13(5-7-22-9)19-14(20)4-6-18-15(21)11-8-10(17)2-3-12(11)16/h2-3,8-9,13H,4-7H2,1H3,(H,18,21)(H,19,20)/t9-,13+/m0/s1
InChIKeyFROLOMDGRUOZIC-TVQRCGJNSA-N
XLogP2.00
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.22
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-fluoro-N-[3-[[(2S,3R)-2-methyloxolan-3-yl]amino]-3-oxopropyl]benzamide?
The IUPAC name of 2-bromo-5-fluoro-N-[3-[[(2S,3R)-2-methyloxolan-3-yl]amino]-3-oxopropyl]benzamide (CID 97249833) is 2-bromo-5-fluoro-N-[3-[[(2S,3R)-2-methyloxolan-3-yl]amino]-3-oxopropyl]benzamide.
What is the SMILES notation for 2-bromo-5-fluoro-N-[3-[[(2S,3R)-2-methyloxolan-3-yl]amino]-3-oxopropyl]benzamide?
The canonical SMILES for 2-bromo-5-fluoro-N-[3-[[(2S,3R)-2-methyloxolan-3-yl]amino]-3-oxopropyl]benzamide is C[C@@H]1OCC[C@H]1NC(=O)CCNC(=O)c1cc(F)ccc1Br.
What is the InChIKey of 2-bromo-5-fluoro-N-[3-[[(2S,3R)-2-methyloxolan-3-yl]amino]-3-oxopropyl]benzamide?
The InChIKey is FROLOMDGRUOZIC-TVQRCGJNSA-N. The full InChI is InChI=1S/C15H18BrFN2O3/c1-9-13(5-7-22-9)19-14(20)4-6-18-15(21)11-8-10(17)2-3-12(11)16/h2-3,8-9,13H,4-7H2,1H3,(H,18,21)(H,19,20)/t9-,13+/m0/s1.
What are the key properties of 2-bromo-5-fluoro-N-[3-[[(2S,3R)-2-methyloxolan-3-yl]amino]-3-oxopropyl]benzamide?
2-bromo-5-fluoro-N-[3-[[(2S,3R)-2-methyloxolan-3-yl]amino]-3-oxopropyl]benzamide has a molecular weight of 373.22 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-fluoro-N-[3-[[(2S,3R)-2-methyloxolan-3-yl]amino]-3-oxopropyl]benzamide is sourced from PubChem (CID 97249833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).