N-[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide

C21H19FN4O3 — CID 25367856

IUPACN-[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESCn1ccnc1[C@H](NC(=O)CN1C(=O)COc2ccccc21)c1ccccc1F
InChIInChI=1S/C21H19FN4O3/c1-25-11-10-23-21(25)20(14-6-2-3-7-15(14)22)24-18(27)12-26-16-8-4-5-9-17(16)29-13-19(26)28/h2-11,20H,12-13H2,1H3,(H,24,27)/t20-/m1/s1
InChIKeyHSAOSGHPJDNIMD-HXUWFJFHSA-N
MW394.41 g/mol
LogP2.19
Rot. Bonds5

About N-[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide

N-[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide (PubChem CID 25367856) has the molecular formula C21H19FN4O3 and a molecular weight of 394.41 g/mol. Its IUPAC name is N-[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide.

Molecular Properties

Compound NameN-[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
PubChem CID25367856
Molecular FormulaC21H19FN4O3
Molecular Weight394.41 g/mol
Exact Mass394.14
IUPAC NameN-[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESCn1ccnc1[C@H](NC(=O)CN1C(=O)COc2ccccc21)c1ccccc1F
InChIInChI=1S/C21H19FN4O3/c1-25-11-10-23-21(25)20(14-6-2-3-7-15(14)22)24-18(27)12-26-16-8-4-5-9-17(16)29-13-19(26)28/h2-11,20H,12-13H2,1H3,(H,24,27)/t20-/m1/s1
InChIKeyHSAOSGHPJDNIMD-HXUWFJFHSA-N
XLogP2.19
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide?
The IUPAC name of N-[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide (CID 25367856) is N-[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide.
What is the SMILES notation for N-[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide?
The canonical SMILES for N-[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide is Cn1ccnc1[C@H](NC(=O)CN1C(=O)COc2ccccc21)c1ccccc1F.
What is the InChIKey of N-[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide?
The InChIKey is HSAOSGHPJDNIMD-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H19FN4O3/c1-25-11-10-23-21(25)20(14-6-2-3-7-15(14)22)24-18(27)12-26-16-8-4-5-9-17(16)29-13-19(26)28/h2-11,20H,12-13H2,1H3,(H,24,27)/t20-/m1/s1.
What are the key properties of N-[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide?
N-[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide has a molecular weight of 394.41 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide is sourced from PubChem (CID 25367856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).