4-[(4-fluorophenyl)methyl]-3-oxo-N-(pyridin-3-ylmethyl)-1,4-benzoxazine-6-carboxamide

C22H18FN3O3 — CID 53023907

IUPAC4-[(4-fluorophenyl)methyl]-3-oxo-N-(pyridin-3-ylmethyl)-1,4-benzoxazine-6-carboxamide
SMILESO=C(NCc1cccnc1)c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)CO2
InChIInChI=1S/C22H18FN3O3/c23-18-6-3-15(4-7-18)13-26-19-10-17(5-8-20(19)29-14-21(26)27)22(28)25-12-16-2-1-9-24-11-16/h1-11H,12-14H2,(H,25,28)
InChIKeyWGLIEBYUMVTDLU-UHFFFAOYSA-N
MW391.40 g/mol
LogP3.08
Rot. Bonds5

About 4-[(4-fluorophenyl)methyl]-3-oxo-N-(pyridin-3-ylmethyl)-1,4-benzoxazine-6-carboxamide

4-[(4-fluorophenyl)methyl]-3-oxo-N-(pyridin-3-ylmethyl)-1,4-benzoxazine-6-carboxamide (PubChem CID 53023907) has the molecular formula C22H18FN3O3 and a molecular weight of 391.40 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methyl]-3-oxo-N-(pyridin-3-ylmethyl)-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methyl]-3-oxo-N-(pyridin-3-ylmethyl)-1,4-benzoxazine-6-carboxamide
PubChem CID53023907
Molecular FormulaC22H18FN3O3
Molecular Weight391.40 g/mol
Exact Mass391.13
IUPAC Name4-[(4-fluorophenyl)methyl]-3-oxo-N-(pyridin-3-ylmethyl)-1,4-benzoxazine-6-carboxamide
SMILESO=C(NCc1cccnc1)c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)CO2
InChIInChI=1S/C22H18FN3O3/c23-18-6-3-15(4-7-18)13-26-19-10-17(5-8-20(19)29-14-21(26)27)22(28)25-12-16-2-1-9-24-11-16/h1-11H,12-14H2,(H,25,28)
InChIKeyWGLIEBYUMVTDLU-UHFFFAOYSA-N
XLogP3.08
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methyl]-3-oxo-N-(pyridin-3-ylmethyl)-1,4-benzoxazine-6-carboxamide?
The IUPAC name of 4-[(4-fluorophenyl)methyl]-3-oxo-N-(pyridin-3-ylmethyl)-1,4-benzoxazine-6-carboxamide (CID 53023907) is 4-[(4-fluorophenyl)methyl]-3-oxo-N-(pyridin-3-ylmethyl)-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for 4-[(4-fluorophenyl)methyl]-3-oxo-N-(pyridin-3-ylmethyl)-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for 4-[(4-fluorophenyl)methyl]-3-oxo-N-(pyridin-3-ylmethyl)-1,4-benzoxazine-6-carboxamide is O=C(NCc1cccnc1)c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)CO2.
What is the InChIKey of 4-[(4-fluorophenyl)methyl]-3-oxo-N-(pyridin-3-ylmethyl)-1,4-benzoxazine-6-carboxamide?
The InChIKey is WGLIEBYUMVTDLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O3/c23-18-6-3-15(4-7-18)13-26-19-10-17(5-8-20(19)29-14-21(26)27)22(28)25-12-16-2-1-9-24-11-16/h1-11H,12-14H2,(H,25,28).
What are the key properties of 4-[(4-fluorophenyl)methyl]-3-oxo-N-(pyridin-3-ylmethyl)-1,4-benzoxazine-6-carboxamide?
4-[(4-fluorophenyl)methyl]-3-oxo-N-(pyridin-3-ylmethyl)-1,4-benzoxazine-6-carboxamide has a molecular weight of 391.40 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methyl]-3-oxo-N-(pyridin-3-ylmethyl)-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 53023907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).