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

C25H31FN4O4 — CID 139031962

IUPAC3-(4-fluorophenyl)-1-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-prop-1-enyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea
SMILESCC=Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)Nc1ccc(F)cc1)O2
InChIInChI=1S/C25H31FN4O4/c1-5-6-18-11-21-23(27-12-18)34-22(16(2)13-30(24(21)32)17(3)15-31)14-29(4)25(33)28-20-9-7-19(26)8-10-20/h5-12,16-17,22,31H,13-15H2,1-4H3,(H,28,33)/t16-,17+,22-/m1/s1
InChIKeyDRXNQUOVPOKVMH-HYFFOGBASA-N
MW470.55 g/mol
LogP3.64
Rot. Bonds6

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

3-(4-fluorophenyl)-1-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-prop-1-enyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea (PubChem CID 139031962) has the molecular formula C25H31FN4O4 and a molecular weight of 470.55 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-prop-1-enyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-prop-1-enyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea
PubChem CID139031962
Molecular FormulaC25H31FN4O4
Molecular Weight470.55 g/mol
Exact Mass470.23
IUPAC Name3-(4-fluorophenyl)-1-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-prop-1-enyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea
SMILESCC=Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)Nc1ccc(F)cc1)O2
InChIInChI=1S/C25H31FN4O4/c1-5-6-18-11-21-23(27-12-18)34-22(16(2)13-30(24(21)32)17(3)15-31)14-29(4)25(33)28-20-9-7-19(26)8-10-20/h5-12,16-17,22,31H,13-15H2,1-4H3,(H,28,33)/t16-,17+,22-/m1/s1
InChIKeyDRXNQUOVPOKVMH-HYFFOGBASA-N
XLogP3.64
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

1-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(E)-prop-1-enyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea
CID 54623923
3-(4-fluorophenyl)-1-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-sulfanyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea
CID 118858215
3-(4-fluorophenyl)-1-[[(2R,3S)-8-[(3R)-3-hydroxybutyl]-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 153144035
1-[[(2S,3S)-5-[(2R)-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-methyl-3-[4-(trifluoromethyl)phenyl]urea
CID 54620323
3-cyclopentyl-1-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(E)-prop-1-enyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea
CID 54623662
3-(4-fluorophenyl)-1-[[(2S,3S)-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]-1-methylurea
CID 54630613
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(E)-prop-1-enyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea
CID 54625864
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
3-fluoro-N-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(E)-prop-1-enyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzamide
CID 54620097
3-fluoro-N-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(E)-prop-1-enyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzamide
CID 54620139
3-(4-fluorophenyl)-1-[[(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]-1-methylurea
CID 54625844
1-[[(2R,3R)-8-(cyclohexen-1-yl)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(4-fluorophenyl)-1-methylurea
CID 54630836

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-prop-1-enyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea?
The IUPAC name of 3-(4-fluorophenyl)-1-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-prop-1-enyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea (CID 139031962) is 3-(4-fluorophenyl)-1-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-prop-1-enyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea.
What is the SMILES notation for 3-(4-fluorophenyl)-1-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-prop-1-enyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea?
The canonical SMILES for 3-(4-fluorophenyl)-1-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-prop-1-enyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea is CC=Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)Nc1ccc(F)cc1)O2.
What is the InChIKey of 3-(4-fluorophenyl)-1-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-prop-1-enyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea?
The InChIKey is DRXNQUOVPOKVMH-HYFFOGBASA-N. The full InChI is InChI=1S/C25H31FN4O4/c1-5-6-18-11-21-23(27-12-18)34-22(16(2)13-30(24(21)32)17(3)15-31)14-29(4)25(33)28-20-9-7-19(26)8-10-20/h5-12,16-17,22,31H,13-15H2,1-4H3,(H,28,33)/t16-,17+,22-/m1/s1.
What are the key properties of 3-(4-fluorophenyl)-1-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-prop-1-enyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea?
3-(4-fluorophenyl)-1-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-prop-1-enyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea has a molecular weight of 470.55 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-prop-1-enyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea is sourced from PubChem (CID 139031962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).