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

C23H20FN3O3 — CID 655205

IUPACN-[(3-fluorophenyl)methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)-N-(pyridin-3-ylmethyl)acetamide
SMILESO=C(CN1C(=O)COc2ccccc21)N(Cc1cccnc1)Cc1cccc(F)c1
InChIInChI=1S/C23H20FN3O3/c24-19-7-3-5-17(11-19)13-26(14-18-6-4-10-25-12-18)22(28)15-27-20-8-1-2-9-21(20)30-16-23(27)29/h1-12H,13-16H2
InChIKeyHKWRRMNBLCLMNI-UHFFFAOYSA-N
MW405.43 g/mol
LogP3.18
Rot. Bonds6

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

N-[(3-fluorophenyl)methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 655205) has the molecular formula C23H20FN3O3 and a molecular weight of 405.43 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound NameN-[(3-fluorophenyl)methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)-N-(pyridin-3-ylmethyl)acetamide
PubChem CID655205
Molecular FormulaC23H20FN3O3
Molecular Weight405.43 g/mol
Exact Mass405.15
IUPAC NameN-[(3-fluorophenyl)methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)-N-(pyridin-3-ylmethyl)acetamide
SMILESO=C(CN1C(=O)COc2ccccc21)N(Cc1cccnc1)Cc1cccc(F)c1
InChIInChI=1S/C23H20FN3O3/c24-19-7-3-5-17(11-19)13-26(14-18-6-4-10-25-12-18)22(28)15-27-20-8-1-2-9-21(20)30-16-23(27)29/h1-12H,13-16H2
InChIKeyHKWRRMNBLCLMNI-UHFFFAOYSA-N
XLogP3.18
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of N-[(3-fluorophenyl)methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)-N-(pyridin-3-ylmethyl)acetamide (CID 655205) is N-[(3-fluorophenyl)methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for N-[(3-fluorophenyl)methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for N-[(3-fluorophenyl)methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)-N-(pyridin-3-ylmethyl)acetamide is O=C(CN1C(=O)COc2ccccc21)N(Cc1cccnc1)Cc1cccc(F)c1.
What is the InChIKey of N-[(3-fluorophenyl)methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is HKWRRMNBLCLMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O3/c24-19-7-3-5-17(11-19)13-26(14-18-6-4-10-25-12-18)22(28)15-27-20-8-1-2-9-21(20)30-16-23(27)29/h1-12H,13-16H2.
What are the key properties of N-[(3-fluorophenyl)methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)-N-(pyridin-3-ylmethyl)acetamide?
N-[(3-fluorophenyl)methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 405.43 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)methyl]-2-(3-oxo-1,4-benzoxazin-4-yl)-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 655205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).