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

C28H33FN2O5 — CID 10311251

IUPAC2-(cyclohexylmethyl)-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/C28H33FN2O5/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/h9-14,18,32,35H,4-8,15-16H2,1-3H3,(H,30,34)
InChIKeyLVZOQUMLGOHFGL-UHFFFAOYSA-N
MW496.58 g/mol
LogP5.35
Rot. Bonds7

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

2-(cyclohexylmethyl)-4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)pentanamide (PubChem CID 10311251) has the molecular formula C28H33FN2O5 and a molecular weight of 496.58 g/mol. Its IUPAC name is 2-(cyclohexylmethyl)-4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)pentanamide.

Molecular Properties

Compound Name2-(cyclohexylmethyl)-4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)pentanamide
PubChem CID10311251
Molecular FormulaC28H33FN2O5
Molecular Weight496.58 g/mol
Exact Mass496.24
IUPAC Name2-(cyclohexylmethyl)-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/C28H33FN2O5/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/h9-14,18,32,35H,4-8,15-16H2,1-3H3,(H,30,34)
InChIKeyLVZOQUMLGOHFGL-UHFFFAOYSA-N
XLogP5.35
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.58
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylmethyl)-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-(cyclohexylmethyl)-4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)pentanamide (CID 10311251) is 2-(cyclohexylmethyl)-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-(cyclohexylmethyl)-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-(cyclohexylmethyl)-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-(cyclohexylmethyl)-4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)pentanamide?
The InChIKey is LVZOQUMLGOHFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN2O5/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/h9-14,18,32,35H,4-8,15-16H2,1-3H3,(H,30,34).
What are the key properties of 2-(cyclohexylmethyl)-4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-N-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)pentanamide?
2-(cyclohexylmethyl)-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 496.58 g/mol, XLogP of 5.35, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylmethyl)-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 10311251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).