N-[3-benzyl-2,3-difluoro-1-[(2S)-1-(1,3-oxazol-2-yl)-1-oxobutan-2-yl]-6-oxoazaborinan-5-yl]morpholine-4-carboxamide

C23H27BF2N4O5 — CID 143054574

IUPACN-[3-benzyl-2,3-difluoro-1-[(2S)-1-(1,3-oxazol-2-yl)-1-oxobutan-2-yl]-6-oxoazaborinan-5-yl]morpholine-4-carboxamide
SMILESCC[C@@H](C(=O)c1ncco1)N1B(F)C(F)(Cc2ccccc2)CC(NC(=O)N2CCOCC2)C1=O
InChIInChI=1S/C23H27BF2N4O5/c1-2-18(19(31)20-27-8-11-35-20)30-21(32)17(28-22(33)29-9-12-34-13-10-29)15-23(25,24(30)26)14-16-6-4-3-5-7-16/h3-8,11,17-18H,2,9-10,12-15H2,1H3,(H,28,33)/t17?,18-,23?/m0/s1
InChIKeyOJWZFFSXFKEXME-OTQYULQBSA-N
MW488.30 g/mol
LogP2.23
Rot. Bonds7

About N-[3-benzyl-2,3-difluoro-1-[(2S)-1-(1,3-oxazol-2-yl)-1-oxobutan-2-yl]-6-oxoazaborinan-5-yl]morpholine-4-carboxamide

N-[3-benzyl-2,3-difluoro-1-[(2S)-1-(1,3-oxazol-2-yl)-1-oxobutan-2-yl]-6-oxoazaborinan-5-yl]morpholine-4-carboxamide (PubChem CID 143054574) has the molecular formula C23H27BF2N4O5 and a molecular weight of 488.30 g/mol. Its IUPAC name is N-[3-benzyl-2,3-difluoro-1-[(2S)-1-(1,3-oxazol-2-yl)-1-oxobutan-2-yl]-6-oxoazaborinan-5-yl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[3-benzyl-2,3-difluoro-1-[(2S)-1-(1,3-oxazol-2-yl)-1-oxobutan-2-yl]-6-oxoazaborinan-5-yl]morpholine-4-carboxamide
PubChem CID143054574
Molecular FormulaC23H27BF2N4O5
Molecular Weight488.30 g/mol
Exact Mass488.20
IUPAC NameN-[3-benzyl-2,3-difluoro-1-[(2S)-1-(1,3-oxazol-2-yl)-1-oxobutan-2-yl]-6-oxoazaborinan-5-yl]morpholine-4-carboxamide
SMILESCC[C@@H](C(=O)c1ncco1)N1B(F)C(F)(Cc2ccccc2)CC(NC(=O)N2CCOCC2)C1=O
InChIInChI=1S/C23H27BF2N4O5/c1-2-18(19(31)20-27-8-11-35-20)30-21(32)17(28-22(33)29-9-12-34-13-10-29)15-23(25,24(30)26)14-16-6-4-3-5-7-16/h3-8,11,17-18H,2,9-10,12-15H2,1H3,(H,28,33)/t17?,18-,23?/m0/s1
InChIKeyOJWZFFSXFKEXME-OTQYULQBSA-N
XLogP2.23
TPSA104.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.30
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze N-[3-benzyl-2,3-difluoro-1-[(2S)-1-(1,3-oxazol-2-yl)-1-oxobutan-2-yl]-6-oxoazaborinan-5-yl]morpholine-4-carboxamide with MolForge

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Related Compounds

(R)-2-Cyclohexylmethyl-4-morpholin-4-yl-N-[(S)-1-(oxazole-2-carbonyl)-3-phenyl-propyl]-4-oxo-butyramide
CID 44452745
4,4-difluoro-N-[(2R)-1-[[(2R)-4-(1,3-oxazol-2-ylmethylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]cyclohexane-1-carboxamide
CID 176455818
Morpholine-4-carboxylic acid {(S)-3,3-difluoro-1-[(S)-1-(oxazole-2-carbonyl)-propylcarbamoyl]-4-phenyl-butyl}-amide
CID 57535373
(2S)-2-amino-4,4-difluoro-N-[(2S)-1-(1,3-oxazol-2-yl)-1-oxobutan-2-yl]-5-phenylpentanamide
CID 68821131
2-N-tert-butyl-8-N-[2-(1,3-oxazol-2-yl)propyl]-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide
CID 130449481
3-[(2S)-4,4-difluoro-1-[[(2S)-1-(1,3-oxazol-2-yl)-1-oxobutan-2-yl]amino]-1-oxo-5-phenylpentan-2-yl]morpholine-4-carboxamide
CID 157955074
N-[(2S)-4-amino-1-(1,3-oxazol-2-yl)-1,4-dioxobutan-2-yl]-4,4-difluoro-5-phenylpentanamide
CID 173114541
N-[4,4-difluoro-1-[1,3-oxazole-2-carbonyl(propyl)amino]-1-oxo-5-phenylpentan-2-yl]morpholine-4-carboxamide
CID 11213745
1-[(1R,2R)-2-fluorocyclohexyl]-3-[1-(1,3-oxazol-2-yl)-2-phenylethyl]urea
CID 132310855
(2S)-2-amino-4,4-difluoro-N-[(2S)-1-(1,3-oxazol-2-yl)-1-oxobutan-2-yl]-5-phenylpentanamide;morpholine-4-carboxylic acid
CID 162622250
2-(2-Morpholin-4-yl-2-oxo-ethyl)-5-phenyl-pentanoic acid[(s)-1-(oxazole-2-carbonyl)-3-phenyl-propyl]-amide
CID 10029567
4-Morpholin-4-yl-N-[1-(oxazole-2-carbonyl)-3-phenyl-propyl]-4-oxo-2-(2-phenyl-cyclopropylmethyl)-butyramide
CID 10029925

Frequently Asked Questions

What is the IUPAC name of N-[3-benzyl-2,3-difluoro-1-[(2S)-1-(1,3-oxazol-2-yl)-1-oxobutan-2-yl]-6-oxoazaborinan-5-yl]morpholine-4-carboxamide?
The IUPAC name of N-[3-benzyl-2,3-difluoro-1-[(2S)-1-(1,3-oxazol-2-yl)-1-oxobutan-2-yl]-6-oxoazaborinan-5-yl]morpholine-4-carboxamide (CID 143054574) is N-[3-benzyl-2,3-difluoro-1-[(2S)-1-(1,3-oxazol-2-yl)-1-oxobutan-2-yl]-6-oxoazaborinan-5-yl]morpholine-4-carboxamide.
What is the SMILES notation for N-[3-benzyl-2,3-difluoro-1-[(2S)-1-(1,3-oxazol-2-yl)-1-oxobutan-2-yl]-6-oxoazaborinan-5-yl]morpholine-4-carboxamide?
The canonical SMILES for N-[3-benzyl-2,3-difluoro-1-[(2S)-1-(1,3-oxazol-2-yl)-1-oxobutan-2-yl]-6-oxoazaborinan-5-yl]morpholine-4-carboxamide is CC[C@@H](C(=O)c1ncco1)N1B(F)C(F)(Cc2ccccc2)CC(NC(=O)N2CCOCC2)C1=O.
What is the InChIKey of N-[3-benzyl-2,3-difluoro-1-[(2S)-1-(1,3-oxazol-2-yl)-1-oxobutan-2-yl]-6-oxoazaborinan-5-yl]morpholine-4-carboxamide?
The InChIKey is OJWZFFSXFKEXME-OTQYULQBSA-N. The full InChI is InChI=1S/C23H27BF2N4O5/c1-2-18(19(31)20-27-8-11-35-20)30-21(32)17(28-22(33)29-9-12-34-13-10-29)15-23(25,24(30)26)14-16-6-4-3-5-7-16/h3-8,11,17-18H,2,9-10,12-15H2,1H3,(H,28,33)/t17?,18-,23?/m0/s1.
What are the key properties of N-[3-benzyl-2,3-difluoro-1-[(2S)-1-(1,3-oxazol-2-yl)-1-oxobutan-2-yl]-6-oxoazaborinan-5-yl]morpholine-4-carboxamide?
N-[3-benzyl-2,3-difluoro-1-[(2S)-1-(1,3-oxazol-2-yl)-1-oxobutan-2-yl]-6-oxoazaborinan-5-yl]morpholine-4-carboxamide has a molecular weight of 488.30 g/mol, XLogP of 2.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-benzyl-2,3-difluoro-1-[(2S)-1-(1,3-oxazol-2-yl)-1-oxobutan-2-yl]-6-oxoazaborinan-5-yl]morpholine-4-carboxamide is sourced from PubChem (CID 143054574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).