1-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-phenylurea

C28H32N4O4 — CID 54630372

IUPAC1-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-phenylurea
SMILESC[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccccc3)cnc2O[C@H]1CN(C)C(=O)Nc1ccccc1
InChIInChI=1S/C28H32N4O4/c1-19-16-32(20(2)18-33)27(34)24-14-22(21-10-6-4-7-11-21)15-29-26(24)36-25(19)17-31(3)28(35)30-23-12-8-5-9-13-23/h4-15,19-20,25,33H,16-18H2,1-3H3,(H,30,35)/t19-,20-,25+/m1/s1
InChIKeyBWPDTACRMIDUAX-FHAGJXEFSA-N
MW488.59 g/mol
LogP4.13
Rot. Bonds6

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

1-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-phenylurea (PubChem CID 54630372) has the molecular formula C28H32N4O4 and a molecular weight of 488.59 g/mol. Its IUPAC name is 1-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-phenylurea.

Molecular Properties

Compound Name1-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-phenylurea
PubChem CID54630372
Molecular FormulaC28H32N4O4
Molecular Weight488.59 g/mol
Exact Mass488.24
IUPAC Name1-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-phenylurea
SMILESC[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccccc3)cnc2O[C@H]1CN(C)C(=O)Nc1ccccc1
InChIInChI=1S/C28H32N4O4/c1-19-16-32(20(2)18-33)27(34)24-14-22(21-10-6-4-7-11-21)15-29-26(24)36-25(19)17-31(3)28(35)30-23-12-8-5-9-13-23/h4-15,19-20,25,33H,16-18H2,1-3H3,(H,30,35)/t19-,20-,25+/m1/s1
InChIKeyBWPDTACRMIDUAX-FHAGJXEFSA-N
XLogP4.13
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-phenoxypyridine-3-carboxamide
CID 9870203
N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(4-methylphenoxy)pyridine-3-carboxamide
CID 20646995
N-[(2S,3S)-2-[[benzyl(methyl)amino]methyl]-3-methyl-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]pyridine-4-carboxamide
CID 57345719
N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-phenoxypyridine-3-carboxamide
CID 44586098
N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-(4-propan-2-ylphenoxy)pyridine-3-carboxamide
CID 44586111
N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-(4-propan-2-ylphenoxy)pyridine-3-carboxamide
CID 44586112
N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(4-propan-2-ylphenoxy)pyridine-3-carboxamide
CID 44586113
N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-(4-methylphenoxy)pyridine-3-carboxamide
CID 44586160
N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-(4-methylphenoxy)pyridine-3-carboxamide
CID 44586161
N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-(2-methylphenoxy)pyridine-3-carboxamide
CID 44586172
N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-(2-methylphenoxy)pyridine-3-carboxamide
CID 44586173
N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(2-methylphenoxy)pyridine-3-carboxamide
CID 44586174

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-phenylurea?
The IUPAC name of 1-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-phenylurea (CID 54630372) is 1-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-phenylurea.
What is the SMILES notation for 1-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-phenylurea?
The canonical SMILES for 1-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-phenylurea is C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccccc3)cnc2O[C@H]1CN(C)C(=O)Nc1ccccc1.
What is the InChIKey of 1-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-phenylurea?
The InChIKey is BWPDTACRMIDUAX-FHAGJXEFSA-N. The full InChI is InChI=1S/C28H32N4O4/c1-19-16-32(20(2)18-33)27(34)24-14-22(21-10-6-4-7-11-21)15-29-26(24)36-25(19)17-31(3)28(35)30-23-12-8-5-9-13-23/h4-15,19-20,25,33H,16-18H2,1-3H3,(H,30,35)/t19-,20-,25+/m1/s1.
What are the key properties of 1-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-phenylurea?
1-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-phenylurea has a molecular weight of 488.59 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-phenyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-phenylurea is sourced from PubChem (CID 54630372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).