N-[[(2R,3S)-8-bromo-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-2-fluoro-N-methylbenzamide

C22H25BrFN3O4 — CID 46903905

IUPACN-[[(2R,3S)-8-bromo-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-2-fluoro-N-methylbenzamide
SMILESC[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)c2ccccc2F)Oc2ncc(Br)cc2C1=O
InChIInChI=1S/C22H25BrFN3O4/c1-13-10-27(14(2)12-28)22(30)17-8-15(23)9-25-20(17)31-19(13)11-26(3)21(29)16-6-4-5-7-18(16)24/h4-9,13-14,19,28H,10-12H2,1-3H3/t13-,14+,19-/m0/s1
InChIKeyNDOMOJDGOJMRBY-KSMMKXTCSA-N
MW494.36 g/mol
LogP2.98
Rot. Bonds5

About N-[[(2R,3S)-8-bromo-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-2-fluoro-N-methylbenzamide

N-[[(2R,3S)-8-bromo-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-2-fluoro-N-methylbenzamide (PubChem CID 46903905) has the molecular formula C22H25BrFN3O4 and a molecular weight of 494.36 g/mol. Its IUPAC name is N-[[(2R,3S)-8-bromo-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-2-fluoro-N-methylbenzamide.

Molecular Properties

Compound NameN-[[(2R,3S)-8-bromo-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-2-fluoro-N-methylbenzamide
PubChem CID46903905
Molecular FormulaC22H25BrFN3O4
Molecular Weight494.36 g/mol
Exact Mass493.10
IUPAC NameN-[[(2R,3S)-8-bromo-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-2-fluoro-N-methylbenzamide
SMILESC[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)c2ccccc2F)Oc2ncc(Br)cc2C1=O
InChIInChI=1S/C22H25BrFN3O4/c1-13-10-27(14(2)12-28)22(30)17-8-15(23)9-25-20(17)31-19(13)11-26(3)21(29)16-6-4-5-7-18(16)24/h4-9,13-14,19,28H,10-12H2,1-3H3/t13-,14+,19-/m0/s1
InChIKeyNDOMOJDGOJMRBY-KSMMKXTCSA-N
XLogP2.98
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.36
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

2-fluoro-N-[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzamide
CID 54620073
2-fluoro-N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pyridin-4-yl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzamide
CID 54630358
2-fluoro-N-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-pyridin-4-yl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzamide
CID 54630354
2-fluoro-N-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-(3-methylbut-1-ynyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzamide
CID 54630533
2-fluoro-N-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-8-(3-methylbut-1-ynyl)-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzamide
CID 54630536
2-fluoro-N-[[(2S,3R)-8-[2-(4-fluorophenyl)ethynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzamide
CID 54629372
2-fluoro-N-[[(2S,3R)-8-[(3R)-3-hydroxybut-1-ynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzamide
CID 54622941
2-fluoro-N-[[(2S,3R)-8-[(3S)-3-hydroxybut-1-ynyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzamide
CID 54622942
2-fluoro-N-[[(2R,3R)-8-[2-(3-fluorophenyl)ethynyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzamide
CID 54623099
N-[[(2R,3S)-8-bromo-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylpyridine-2-carboxamide
CID 46903914
N-[[(2S,3R)-8-bromo-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylpropanamide
CID 54625025
(2R,3S)-8-bromo-2-[(dimethylamino)methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
CID 44506044

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3S)-8-bromo-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-2-fluoro-N-methylbenzamide?
The IUPAC name of N-[[(2R,3S)-8-bromo-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-2-fluoro-N-methylbenzamide (CID 46903905) is N-[[(2R,3S)-8-bromo-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-2-fluoro-N-methylbenzamide.
What is the SMILES notation for N-[[(2R,3S)-8-bromo-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-2-fluoro-N-methylbenzamide?
The canonical SMILES for N-[[(2R,3S)-8-bromo-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-2-fluoro-N-methylbenzamide is C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)c2ccccc2F)Oc2ncc(Br)cc2C1=O.
What is the InChIKey of N-[[(2R,3S)-8-bromo-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-2-fluoro-N-methylbenzamide?
The InChIKey is NDOMOJDGOJMRBY-KSMMKXTCSA-N. The full InChI is InChI=1S/C22H25BrFN3O4/c1-13-10-27(14(2)12-28)22(30)17-8-15(23)9-25-20(17)31-19(13)11-26(3)21(29)16-6-4-5-7-18(16)24/h4-9,13-14,19,28H,10-12H2,1-3H3/t13-,14+,19-/m0/s1.
What are the key properties of N-[[(2R,3S)-8-bromo-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-2-fluoro-N-methylbenzamide?
N-[[(2R,3S)-8-bromo-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-2-fluoro-N-methylbenzamide has a molecular weight of 494.36 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3S)-8-bromo-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 46903905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).