2-[4-[(3-fluorophenyl)methyl]-3-oxo-1,4-benzoxazine-6-carbonyl]benzoic acid

C23H16FNO5 — CID 3730162

IUPAC2-[4-[(3-fluorophenyl)methyl]-3-oxo-1,4-benzoxazine-6-carbonyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)c1ccc2c(c1)N(Cc1cccc(F)c1)C(=O)CO2
InChIInChI=1S/C23H16FNO5/c24-16-5-3-4-14(10-16)12-25-19-11-15(8-9-20(19)30-13-21(25)26)22(27)17-6-1-2-7-18(17)23(28)29/h1-11H,12-13H2,(H,28,29)
InChIKeyDRQRUDISKOYLEA-UHFFFAOYSA-N
MW405.38 g/mol
LogP3.68
Rot. Bonds5

About 2-[4-[(3-fluorophenyl)methyl]-3-oxo-1,4-benzoxazine-6-carbonyl]benzoic acid

2-[4-[(3-fluorophenyl)methyl]-3-oxo-1,4-benzoxazine-6-carbonyl]benzoic acid (PubChem CID 3730162) has the molecular formula C23H16FNO5 and a molecular weight of 405.38 g/mol. Its IUPAC name is 2-[4-[(3-fluorophenyl)methyl]-3-oxo-1,4-benzoxazine-6-carbonyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(3-fluorophenyl)methyl]-3-oxo-1,4-benzoxazine-6-carbonyl]benzoic acid
PubChem CID3730162
Molecular FormulaC23H16FNO5
Molecular Weight405.38 g/mol
Exact Mass405.10
IUPAC Name2-[4-[(3-fluorophenyl)methyl]-3-oxo-1,4-benzoxazine-6-carbonyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)c1ccc2c(c1)N(Cc1cccc(F)c1)C(=O)CO2
InChIInChI=1S/C23H16FNO5/c24-16-5-3-4-14(10-16)12-25-19-11-15(8-9-20(19)30-13-21(25)26)22(27)17-6-1-2-7-18(17)23(28)29/h1-11H,12-13H2,(H,28,29)
InChIKeyDRQRUDISKOYLEA-UHFFFAOYSA-N
XLogP3.68
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.38
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-fluorophenyl)methyl]-3-oxo-1,4-benzoxazine-6-carbonyl]benzoic acid?
The IUPAC name of 2-[4-[(3-fluorophenyl)methyl]-3-oxo-1,4-benzoxazine-6-carbonyl]benzoic acid (CID 3730162) is 2-[4-[(3-fluorophenyl)methyl]-3-oxo-1,4-benzoxazine-6-carbonyl]benzoic acid.
What is the SMILES notation for 2-[4-[(3-fluorophenyl)methyl]-3-oxo-1,4-benzoxazine-6-carbonyl]benzoic acid?
The canonical SMILES for 2-[4-[(3-fluorophenyl)methyl]-3-oxo-1,4-benzoxazine-6-carbonyl]benzoic acid is O=C(O)c1ccccc1C(=O)c1ccc2c(c1)N(Cc1cccc(F)c1)C(=O)CO2.
What is the InChIKey of 2-[4-[(3-fluorophenyl)methyl]-3-oxo-1,4-benzoxazine-6-carbonyl]benzoic acid?
The InChIKey is DRQRUDISKOYLEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FNO5/c24-16-5-3-4-14(10-16)12-25-19-11-15(8-9-20(19)30-13-21(25)26)22(27)17-6-1-2-7-18(17)23(28)29/h1-11H,12-13H2,(H,28,29).
What are the key properties of 2-[4-[(3-fluorophenyl)methyl]-3-oxo-1,4-benzoxazine-6-carbonyl]benzoic acid?
2-[4-[(3-fluorophenyl)methyl]-3-oxo-1,4-benzoxazine-6-carbonyl]benzoic acid has a molecular weight of 405.38 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-fluorophenyl)methyl]-3-oxo-1,4-benzoxazine-6-carbonyl]benzoic acid is sourced from PubChem (CID 3730162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).