7-fluoro-2-methyl-10-oxo-6-(prop-2-ynylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

About 7-fluoro-2-methyl-10-oxo-6-(prop-2-ynylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

7-fluoro-2-methyl-10-oxo-6-(prop-2-ynylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (PubChem CID 146286831) has the molecular formula C16H13FN2O4 and a molecular weight of 316.29 g/mol. Its IUPAC name is 7-fluoro-2-methyl-10-oxo-6-(prop-2-ynylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid.

Molecular Properties

Compound Name	7-fluoro-2-methyl-10-oxo-6-(prop-2-ynylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
PubChem CID	146286831
Molecular Formula	C16H13FN2O4
Molecular Weight	316.29 g/mol
Exact Mass	316.09
IUPAC Name	7-fluoro-2-methyl-10-oxo-6-(prop-2-ynylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
SMILES	C#CCNc1c(F)cc2c(=O)c(C(=O)O)cn3c2c1OCC3C
InChI	InChI=1S/C16H13FN2O4/c1-3-4-18-12-11(17)5-9-13-15(12)23-7-8(2)19(13)6-10(14(9)20)16(21)22/h1,5-6,8,18H,4,7H2,2H3,(H,21,22)
InChIKey	MYMIWZLNBLVWQT-UHFFFAOYSA-N
XLogP	1.84
TPSA	80.56 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	3
Heavy Atoms	23
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	316.29
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-2-methyl-10-oxo-6-(prop-2-ynylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?

The IUPAC name of 7-fluoro-2-methyl-10-oxo-6-(prop-2-ynylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (CID 146286831) is 7-fluoro-2-methyl-10-oxo-6-(prop-2-ynylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid.

What is the SMILES notation for 7-fluoro-2-methyl-10-oxo-6-(prop-2-ynylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?

The canonical SMILES for 7-fluoro-2-methyl-10-oxo-6-(prop-2-ynylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is C#CCNc1c(F)cc2c(=O)c(C(=O)O)cn3c2c1OCC3C.

What is the InChIKey of 7-fluoro-2-methyl-10-oxo-6-(prop-2-ynylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?

The InChIKey is MYMIWZLNBLVWQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O4/c1-3-4-18-12-11(17)5-9-13-15(12)23-7-8(2)19(13)6-10(14(9)20)16(21)22/h1,5-6,8,18H,4,7H2,2H3,(H,21,22).

What are the key properties of 7-fluoro-2-methyl-10-oxo-6-(prop-2-ynylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?

7-fluoro-2-methyl-10-oxo-6-(prop-2-ynylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid has a molecular weight of 316.29 g/mol, XLogP of 1.84, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-fluoro-2-methyl-10-oxo-6-(prop-2-ynylamino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is sourced from PubChem (CID 146286831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).