3-[(6-bromo-3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]-3-ethylpentanoic acid

C16H19BrN2O5 — CID 120532448

IUPAC3-[(6-bromo-3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]-3-ethylpentanoic acid
SMILESCCC(CC)(CC(=O)O)NC(=O)c1cc2c(cc1Br)NC(=O)CO2
InChIInChI=1S/C16H19BrN2O5/c1-3-16(4-2,7-14(21)22)19-15(23)9-5-12-11(6-10(9)17)18-13(20)8-24-12/h5-6H,3-4,7-8H2,1-2H3,(H,18,20)(H,19,23)(H,21,22)
InChIKeyURMGAABXBIEDHY-UHFFFAOYSA-N
MW399.24 g/mol
LogP2.54
Rot. Bonds6

About 3-[(6-bromo-3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]-3-ethylpentanoic acid

3-[(6-bromo-3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]-3-ethylpentanoic acid (PubChem CID 120532448) has the molecular formula C16H19BrN2O5 and a molecular weight of 399.24 g/mol. Its IUPAC name is 3-[(6-bromo-3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]-3-ethylpentanoic acid.

Molecular Properties

Compound Name3-[(6-bromo-3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]-3-ethylpentanoic acid
PubChem CID120532448
Molecular FormulaC16H19BrN2O5
Molecular Weight399.24 g/mol
Exact Mass398.05
IUPAC Name3-[(6-bromo-3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]-3-ethylpentanoic acid
SMILESCCC(CC)(CC(=O)O)NC(=O)c1cc2c(cc1Br)NC(=O)CO2
InChIInChI=1S/C16H19BrN2O5/c1-3-16(4-2,7-14(21)22)19-15(23)9-5-12-11(6-10(9)17)18-13(20)8-24-12/h5-6H,3-4,7-8H2,1-2H3,(H,18,20)(H,19,23)(H,21,22)
InChIKeyURMGAABXBIEDHY-UHFFFAOYSA-N
XLogP2.54
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.24
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-bromo-3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]-3-ethylpentanoic acid?
The IUPAC name of 3-[(6-bromo-3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]-3-ethylpentanoic acid (CID 120532448) is 3-[(6-bromo-3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]-3-ethylpentanoic acid.
What is the SMILES notation for 3-[(6-bromo-3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]-3-ethylpentanoic acid?
The canonical SMILES for 3-[(6-bromo-3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]-3-ethylpentanoic acid is CCC(CC)(CC(=O)O)NC(=O)c1cc2c(cc1Br)NC(=O)CO2.
What is the InChIKey of 3-[(6-bromo-3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]-3-ethylpentanoic acid?
The InChIKey is URMGAABXBIEDHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O5/c1-3-16(4-2,7-14(21)22)19-15(23)9-5-12-11(6-10(9)17)18-13(20)8-24-12/h5-6H,3-4,7-8H2,1-2H3,(H,18,20)(H,19,23)(H,21,22).
What are the key properties of 3-[(6-bromo-3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]-3-ethylpentanoic acid?
3-[(6-bromo-3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]-3-ethylpentanoic acid has a molecular weight of 399.24 g/mol, XLogP of 2.54, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-bromo-3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]-3-ethylpentanoic acid is sourced from PubChem (CID 120532448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).