3-oxo-6-[[1-(3,4,5-trifluorophenyl)piperidine-4-carbonyl]amino]-4H-1,4-benzoxazine-2-carboxylic acid

C21H18F3N3O5 — CID 11662354

IUPAC3-oxo-6-[[1-(3,4,5-trifluorophenyl)piperidine-4-carbonyl]amino]-4H-1,4-benzoxazine-2-carboxylic acid
SMILESO=C(Nc1ccc2c(c1)NC(=O)C(C(=O)O)O2)C1CCN(c2cc(F)c(F)c(F)c2)CC1
InChIInChI=1S/C21H18F3N3O5/c22-13-8-12(9-14(23)17(13)24)27-5-3-10(4-6-27)19(28)25-11-1-2-16-15(7-11)26-20(29)18(32-16)21(30)31/h1-2,7-10,18H,3-6H2,(H,25,28)(H,26,29)(H,30,31)
InChIKeyMSOQUIXNOPKHOU-UHFFFAOYSA-N
MW449.39 g/mol
LogP2.74
Rot. Bonds4

About 3-oxo-6-[[1-(3,4,5-trifluorophenyl)piperidine-4-carbonyl]amino]-4H-1,4-benzoxazine-2-carboxylic acid

3-oxo-6-[[1-(3,4,5-trifluorophenyl)piperidine-4-carbonyl]amino]-4H-1,4-benzoxazine-2-carboxylic acid (PubChem CID 11662354) has the molecular formula C21H18F3N3O5 and a molecular weight of 449.39 g/mol. Its IUPAC name is 3-oxo-6-[[1-(3,4,5-trifluorophenyl)piperidine-4-carbonyl]amino]-4H-1,4-benzoxazine-2-carboxylic acid.

Molecular Properties

Compound Name3-oxo-6-[[1-(3,4,5-trifluorophenyl)piperidine-4-carbonyl]amino]-4H-1,4-benzoxazine-2-carboxylic acid
PubChem CID11662354
Molecular FormulaC21H18F3N3O5
Molecular Weight449.39 g/mol
Exact Mass449.12
IUPAC Name3-oxo-6-[[1-(3,4,5-trifluorophenyl)piperidine-4-carbonyl]amino]-4H-1,4-benzoxazine-2-carboxylic acid
SMILESO=C(Nc1ccc2c(c1)NC(=O)C(C(=O)O)O2)C1CCN(c2cc(F)c(F)c(F)c2)CC1
InChIInChI=1S/C21H18F3N3O5/c22-13-8-12(9-14(23)17(13)24)27-5-3-10(4-6-27)19(28)25-11-1-2-16-15(7-11)26-20(29)18(32-16)21(30)31/h1-2,7-10,18H,3-6H2,(H,25,28)(H,26,29)(H,30,31)
InChIKeyMSOQUIXNOPKHOU-UHFFFAOYSA-N
XLogP2.74
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.39
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-6-[[1-(3,4,5-trifluorophenyl)piperidine-4-carbonyl]amino]-4H-1,4-benzoxazine-2-carboxylic acid?
The IUPAC name of 3-oxo-6-[[1-(3,4,5-trifluorophenyl)piperidine-4-carbonyl]amino]-4H-1,4-benzoxazine-2-carboxylic acid (CID 11662354) is 3-oxo-6-[[1-(3,4,5-trifluorophenyl)piperidine-4-carbonyl]amino]-4H-1,4-benzoxazine-2-carboxylic acid.
What is the SMILES notation for 3-oxo-6-[[1-(3,4,5-trifluorophenyl)piperidine-4-carbonyl]amino]-4H-1,4-benzoxazine-2-carboxylic acid?
The canonical SMILES for 3-oxo-6-[[1-(3,4,5-trifluorophenyl)piperidine-4-carbonyl]amino]-4H-1,4-benzoxazine-2-carboxylic acid is O=C(Nc1ccc2c(c1)NC(=O)C(C(=O)O)O2)C1CCN(c2cc(F)c(F)c(F)c2)CC1.
What is the InChIKey of 3-oxo-6-[[1-(3,4,5-trifluorophenyl)piperidine-4-carbonyl]amino]-4H-1,4-benzoxazine-2-carboxylic acid?
The InChIKey is MSOQUIXNOPKHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O5/c22-13-8-12(9-14(23)17(13)24)27-5-3-10(4-6-27)19(28)25-11-1-2-16-15(7-11)26-20(29)18(32-16)21(30)31/h1-2,7-10,18H,3-6H2,(H,25,28)(H,26,29)(H,30,31).
What are the key properties of 3-oxo-6-[[1-(3,4,5-trifluorophenyl)piperidine-4-carbonyl]amino]-4H-1,4-benzoxazine-2-carboxylic acid?
3-oxo-6-[[1-(3,4,5-trifluorophenyl)piperidine-4-carbonyl]amino]-4H-1,4-benzoxazine-2-carboxylic acid has a molecular weight of 449.39 g/mol, XLogP of 2.74, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-6-[[1-(3,4,5-trifluorophenyl)piperidine-4-carbonyl]amino]-4H-1,4-benzoxazine-2-carboxylic acid is sourced from PubChem (CID 11662354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).