3-(2,5-difluorophenyl)-1-[[(2S,3S)-8-(3-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea

C28H29F3N4O4 — CID 46903525

IUPAC3-(2,5-difluorophenyl)-1-[[(2S,3S)-8-(3-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea
SMILESC[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2cc(F)ccc2F)Oc2ncc(-c3cccc(F)c3)cc2C1=O
InChIInChI=1S/C28H29F3N4O4/c1-16-13-35(17(2)15-36)27(37)22-10-19(18-5-4-6-20(29)9-18)12-32-26(22)39-25(16)14-34(3)28(38)33-24-11-21(30)7-8-23(24)31/h4-12,16-17,25,36H,13-15H2,1-3H3,(H,33,38)/t16-,17+,25+/m0/s1
InChIKeyYUSIKKLSTJNKFA-RJYGXOMWSA-N
MW542.56 g/mol
LogP4.55
Rot. Bonds6

About 3-(2,5-difluorophenyl)-1-[[(2S,3S)-8-(3-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea

3-(2,5-difluorophenyl)-1-[[(2S,3S)-8-(3-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea (PubChem CID 46903525) has the molecular formula C28H29F3N4O4 and a molecular weight of 542.56 g/mol. Its IUPAC name is 3-(2,5-difluorophenyl)-1-[[(2S,3S)-8-(3-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea.

Molecular Properties

Compound Name3-(2,5-difluorophenyl)-1-[[(2S,3S)-8-(3-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea
PubChem CID46903525
Molecular FormulaC28H29F3N4O4
Molecular Weight542.56 g/mol
Exact Mass542.21
IUPAC Name3-(2,5-difluorophenyl)-1-[[(2S,3S)-8-(3-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea
SMILESC[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2cc(F)ccc2F)Oc2ncc(-c3cccc(F)c3)cc2C1=O
InChIInChI=1S/C28H29F3N4O4/c1-16-13-35(17(2)15-36)27(37)22-10-19(18-5-4-6-20(29)9-18)12-32-26(22)39-25(16)14-34(3)28(38)33-24-11-21(30)7-8-23(24)31/h4-12,16-17,25,36H,13-15H2,1-3H3,(H,33,38)/t16-,17+,25+/m0/s1
InChIKeyYUSIKKLSTJNKFA-RJYGXOMWSA-N
XLogP4.55
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.56
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-(2,5-difluorophenyl)-1-[[(2S,3S)-8-(3-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea with MolForge

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Related Compounds

3-(2,5-difluorophenyl)-1-[[(2S,3R)-8-(3-fluorophenyl)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea
CID 54624074
(2S,3S)-2-[(dimethylamino)methyl]-8-(3-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
CID 54624607
3-(2-fluorophenyl)-1-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea
CID 54621351
N-[[(2R,3R)-8-(3-fluorophenyl)-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-methylcyclobutanecarboxamide
CID 54619565
1-[[(2R,3S)-8-(4-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-phenylurea
CID 44505091
N-[[(2S,3S)-8-(3-fluorophenyl)-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-methylcyclohexanecarboxamide
CID 54629266
1-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-naphthalen-1-ylurea
CID 44505912
N-[[(2S,3R)-8-(3-fluorophenyl)-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-methylpyrazine-2-carboxamide
CID 54625352
3-(2-fluorophenyl)-1-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea
CID 54630193
4-fluoro-N-[[(2S,3S)-8-(4-fluorophenyl)-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 54622872
1-[[(2R,3S)-8-(4-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-propylurea
CID 54624739
3-cyclohexyl-1-[[(2R,3S)-8-(4-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea
CID 44505282

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-difluorophenyl)-1-[[(2S,3S)-8-(3-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea?
The IUPAC name of 3-(2,5-difluorophenyl)-1-[[(2S,3S)-8-(3-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea (CID 46903525) is 3-(2,5-difluorophenyl)-1-[[(2S,3S)-8-(3-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea.
What is the SMILES notation for 3-(2,5-difluorophenyl)-1-[[(2S,3S)-8-(3-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea?
The canonical SMILES for 3-(2,5-difluorophenyl)-1-[[(2S,3S)-8-(3-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea is C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2cc(F)ccc2F)Oc2ncc(-c3cccc(F)c3)cc2C1=O.
What is the InChIKey of 3-(2,5-difluorophenyl)-1-[[(2S,3S)-8-(3-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea?
The InChIKey is YUSIKKLSTJNKFA-RJYGXOMWSA-N. The full InChI is InChI=1S/C28H29F3N4O4/c1-16-13-35(17(2)15-36)27(37)22-10-19(18-5-4-6-20(29)9-18)12-32-26(22)39-25(16)14-34(3)28(38)33-24-11-21(30)7-8-23(24)31/h4-12,16-17,25,36H,13-15H2,1-3H3,(H,33,38)/t16-,17+,25+/m0/s1.
What are the key properties of 3-(2,5-difluorophenyl)-1-[[(2S,3S)-8-(3-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea?
3-(2,5-difluorophenyl)-1-[[(2S,3S)-8-(3-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea has a molecular weight of 542.56 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-difluorophenyl)-1-[[(2S,3S)-8-(3-fluorophenyl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea is sourced from PubChem (CID 46903525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).