2-benzyl-4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)pentanamide

C28H27FN2O5 — CID 10289020

IUPAC2-benzyl-4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)pentanamide
SMILESCc1noc(=O)c2ccc(NC(=O)C(O)(Cc3ccccc3)CC(C)(C)c3cc(F)ccc3O)cc12
InChIInChI=1S/C28H27FN2O5/c1-17-22-14-20(10-11-21(22)25(33)36-31-17)30-26(34)28(35,15-18-7-5-4-6-8-18)16-27(2,3)23-13-19(29)9-12-24(23)32/h4-14,32,35H,15-16H2,1-3H3,(H,30,34)
InChIKeyMHWZNBBELRMCAO-UHFFFAOYSA-N
MW490.53 g/mol
LogP4.62
Rot. Bonds7

About 2-benzyl-4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)pentanamide

2-benzyl-4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)pentanamide (PubChem CID 10289020) has the molecular formula C28H27FN2O5 and a molecular weight of 490.53 g/mol. Its IUPAC name is 2-benzyl-4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)pentanamide.

Molecular Properties

Compound Name2-benzyl-4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)pentanamide
PubChem CID10289020
Molecular FormulaC28H27FN2O5
Molecular Weight490.53 g/mol
Exact Mass490.19
IUPAC Name2-benzyl-4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)pentanamide
SMILESCc1noc(=O)c2ccc(NC(=O)C(O)(Cc3ccccc3)CC(C)(C)c3cc(F)ccc3O)cc12
InChIInChI=1S/C28H27FN2O5/c1-17-22-14-20(10-11-21(22)25(33)36-31-17)30-26(34)28(35,15-18-7-5-4-6-8-18)16-27(2,3)23-13-19(29)9-12-24(23)32/h4-14,32,35H,15-16H2,1-3H3,(H,30,34)
InChIKeyMHWZNBBELRMCAO-UHFFFAOYSA-N
XLogP4.62
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.53
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)pentanamide?
The IUPAC name of 2-benzyl-4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)pentanamide (CID 10289020) is 2-benzyl-4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)pentanamide.
What is the SMILES notation for 2-benzyl-4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)pentanamide?
The canonical SMILES for 2-benzyl-4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)pentanamide is Cc1noc(=O)c2ccc(NC(=O)C(O)(Cc3ccccc3)CC(C)(C)c3cc(F)ccc3O)cc12.
What is the InChIKey of 2-benzyl-4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)pentanamide?
The InChIKey is MHWZNBBELRMCAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN2O5/c1-17-22-14-20(10-11-21(22)25(33)36-31-17)30-26(34)28(35,15-18-7-5-4-6-8-18)16-27(2,3)23-13-19(29)9-12-24(23)32/h4-14,32,35H,15-16H2,1-3H3,(H,30,34).
What are the key properties of 2-benzyl-4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)pentanamide?
2-benzyl-4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)pentanamide has a molecular weight of 490.53 g/mol, XLogP of 4.62, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)pentanamide is sourced from PubChem (CID 10289020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).