7-fluoro-8-hydroxy-6-(3-hydroxyazetidin-1-yl)-2-methyl-10-oxo-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

C16H16FN3O5 — CID 139620097

IUPAC7-fluoro-8-hydroxy-6-(3-hydroxyazetidin-1-yl)-2-methyl-10-oxo-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
SMILESCN1CCc2c(N3CC(O)C3)c(F)c(O)c3c(=O)c(C(=O)O)cn1c23
InChIInChI=1S/C16H16FN3O5/c1-18-3-2-8-12-10(14(22)9(16(24)25)6-20(12)18)15(23)11(17)13(8)19-4-7(21)5-19/h6-7,21,23H,2-5H2,1H3,(H,24,25)
InChIKeyNPNJYLCDPACHBC-UHFFFAOYSA-N
MW349.32 g/mol
LogP-0.15
Rot. Bonds2

About 7-fluoro-8-hydroxy-6-(3-hydroxyazetidin-1-yl)-2-methyl-10-oxo-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

7-fluoro-8-hydroxy-6-(3-hydroxyazetidin-1-yl)-2-methyl-10-oxo-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (PubChem CID 139620097) has the molecular formula C16H16FN3O5 and a molecular weight of 349.32 g/mol. Its IUPAC name is 7-fluoro-8-hydroxy-6-(3-hydroxyazetidin-1-yl)-2-methyl-10-oxo-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid.

Molecular Properties

Compound Name7-fluoro-8-hydroxy-6-(3-hydroxyazetidin-1-yl)-2-methyl-10-oxo-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
PubChem CID139620097
Molecular FormulaC16H16FN3O5
Molecular Weight349.32 g/mol
Exact Mass349.11
IUPAC Name7-fluoro-8-hydroxy-6-(3-hydroxyazetidin-1-yl)-2-methyl-10-oxo-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
SMILESCN1CCc2c(N3CC(O)C3)c(F)c(O)c3c(=O)c(C(=O)O)cn1c23
InChIInChI=1S/C16H16FN3O5/c1-18-3-2-8-12-10(14(22)9(16(24)25)6-20(12)18)15(23)11(17)13(8)19-4-7(21)5-19/h6-7,21,23H,2-5H2,1H3,(H,24,25)
InChIKeyNPNJYLCDPACHBC-UHFFFAOYSA-N
XLogP-0.15
TPSA106.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.32
LogP ≤ 5-0.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 7-fluoro-8-hydroxy-6-(3-hydroxyazetidin-1-yl)-2-methyl-10-oxo-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid with MolForge

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Related Compounds

8-amino-6-[(3R)-3-[(1S)-1-aminoethyl]pyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 67813262
1-cyclopropyl-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6,8-difluoro-5-hydroxy-4-oxoquinoline-3-carboxylic acid
CID 10000645
7-(3,5-dimethylpiperazin-1-yl)-1-ethyl-6,8-difluoro-5-hydroxy-4-oxoquinoline-3-carboxylic acid
CID 14896583
6-(7-amino-5-azaspiro[2.4]heptan-5-yl)-7-fluoro-2-methyl-10-oxo-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;hydrochloride
CID 67762419
6-[(3S,4S)-3-[(2-aminoacetyl)amino]-4-methylpyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;hydrochloride
CID 86747319
2-(11-ethoxycarbonyl-6,7-difluoro-2-methyl-10-oxo-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-8-yl)acetic acid
CID 139620076
(12R)-7-fluoro-8-[(3S)-3-hydroxypiperidin-1-yl]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid
CID 93077281
(12S)-7-fluoro-8-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid
CID 21354588
5-amino-1-cyclopropyl-6,8-difluoro-7-(3-hydroxy-4-methylsulfanylpyrrolidin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 54357225
5-amino-7-(3-aminoazetidin-1-yl)-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 10337186
1-ethyl-5,6,8-trifluoro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 19763557
7-fluoro-2-methyl-6-[3-(methylamino)pyrrolidin-1-yl]-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 14576633

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-8-hydroxy-6-(3-hydroxyazetidin-1-yl)-2-methyl-10-oxo-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?
The IUPAC name of 7-fluoro-8-hydroxy-6-(3-hydroxyazetidin-1-yl)-2-methyl-10-oxo-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (CID 139620097) is 7-fluoro-8-hydroxy-6-(3-hydroxyazetidin-1-yl)-2-methyl-10-oxo-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid.
What is the SMILES notation for 7-fluoro-8-hydroxy-6-(3-hydroxyazetidin-1-yl)-2-methyl-10-oxo-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?
The canonical SMILES for 7-fluoro-8-hydroxy-6-(3-hydroxyazetidin-1-yl)-2-methyl-10-oxo-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is CN1CCc2c(N3CC(O)C3)c(F)c(O)c3c(=O)c(C(=O)O)cn1c23.
What is the InChIKey of 7-fluoro-8-hydroxy-6-(3-hydroxyazetidin-1-yl)-2-methyl-10-oxo-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?
The InChIKey is NPNJYLCDPACHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O5/c1-18-3-2-8-12-10(14(22)9(16(24)25)6-20(12)18)15(23)11(17)13(8)19-4-7(21)5-19/h6-7,21,23H,2-5H2,1H3,(H,24,25).
What are the key properties of 7-fluoro-8-hydroxy-6-(3-hydroxyazetidin-1-yl)-2-methyl-10-oxo-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?
7-fluoro-8-hydroxy-6-(3-hydroxyazetidin-1-yl)-2-methyl-10-oxo-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid has a molecular weight of 349.32 g/mol, XLogP of -0.15, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-8-hydroxy-6-(3-hydroxyazetidin-1-yl)-2-methyl-10-oxo-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is sourced from PubChem (CID 139620097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).