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

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

7-fluoro-6-[4-(1-hydroxypropan-2-ylidene)piperidin-1-yl]-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (PubChem CID 68795730) has the molecular formula C21H23FN2O5 and a molecular weight of 402.42 g/mol. Its IUPAC name is 7-fluoro-6-[4-(1-hydroxypropan-2-ylidene)piperidin-1-yl]-2-methyl-10-oxo-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-6-[4-(1-hydroxypropan-2-ylidene)piperidin-1-yl]-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
PubChem CID	68795730
Molecular Formula	C21H23FN2O5
Molecular Weight	402.42 g/mol
Exact Mass	402.16
IUPAC Name	7-fluoro-6-[4-(1-hydroxypropan-2-ylidene)piperidin-1-yl]-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
SMILES	CC(CO)=C1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OCC4C)CC1
InChI	InChI=1S/C21H23FN2O5/c1-11(9-25)13-3-5-23(6-4-13)18-16(22)7-14-17-20(18)29-10-12(2)24(17)8-15(19(14)26)21(27)28/h7-8,12,25H,3-6,9-10H2,1-2H3,(H,27,28)
InChIKey	UVYMZQSGZDNYHO-UHFFFAOYSA-N
XLogP	2.70
TPSA	92.00 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	3
Heavy Atoms	29
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.42
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-6-[4-(1-hydroxypropan-2-ylidene)piperidin-1-yl]-2-methyl-10-oxo-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-6-[4-(1-hydroxypropan-2-ylidene)piperidin-1-yl]-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (CID 68795730) is 7-fluoro-6-[4-(1-hydroxypropan-2-ylidene)piperidin-1-yl]-2-methyl-10-oxo-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-6-[4-(1-hydroxypropan-2-ylidene)piperidin-1-yl]-2-methyl-10-oxo-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-6-[4-(1-hydroxypropan-2-ylidene)piperidin-1-yl]-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is CC(CO)=C1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OCC4C)CC1.

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

The InChIKey is UVYMZQSGZDNYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O5/c1-11(9-25)13-3-5-23(6-4-13)18-16(22)7-14-17-20(18)29-10-12(2)24(17)8-15(19(14)26)21(27)28/h7-8,12,25H,3-6,9-10H2,1-2H3,(H,27,28).

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

7-fluoro-6-[4-(1-hydroxypropan-2-ylidene)piperidin-1-yl]-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid has a molecular weight of 402.42 g/mol, XLogP of 2.70, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-fluoro-6-[4-(1-hydroxypropan-2-ylidene)piperidin-1-yl]-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is sourced from PubChem (CID 68795730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).