7-(fluoromethyl)-10-oxo-6-(1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-7-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylic acid

C20H18FN3O4 — CID 68990913

IUPAC7-(fluoromethyl)-10-oxo-6-(1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-7-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylic acid
SMILESO=C(O)c1cn2c3c(c(-c4cc5n(c4)CCNC5)c(CF)cc3c1=O)OCC2
InChIInChI=1S/C20H18FN3O4/c21-7-11-6-14-17-19(16(11)12-5-13-8-22-1-2-23(13)9-12)28-4-3-24(17)10-15(18(14)25)20(26)27/h5-6,9-10,22H,1-4,7-8H2,(H,26,27)
InChIKeyGVKNHRRTMGLPET-UHFFFAOYSA-N
MW383.38 g/mol
LogP2.13
Rot. Bonds3

About 7-(fluoromethyl)-10-oxo-6-(1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-7-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylic acid

7-(fluoromethyl)-10-oxo-6-(1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-7-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylic acid (PubChem CID 68990913) has the molecular formula C20H18FN3O4 and a molecular weight of 383.38 g/mol. Its IUPAC name is 7-(fluoromethyl)-10-oxo-6-(1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-7-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylic acid.

Molecular Properties

Compound Name7-(fluoromethyl)-10-oxo-6-(1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-7-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylic acid
PubChem CID68990913
Molecular FormulaC20H18FN3O4
Molecular Weight383.38 g/mol
Exact Mass383.13
IUPAC Name7-(fluoromethyl)-10-oxo-6-(1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-7-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylic acid
SMILESO=C(O)c1cn2c3c(c(-c4cc5n(c4)CCNC5)c(CF)cc3c1=O)OCC2
InChIInChI=1S/C20H18FN3O4/c21-7-11-6-14-17-19(16(11)12-5-13-8-22-1-2-23(13)9-12)28-4-3-24(17)10-15(18(14)25)20(26)27/h5-6,9-10,22H,1-4,7-8H2,(H,26,27)
InChIKeyGVKNHRRTMGLPET-UHFFFAOYSA-N
XLogP2.13
TPSA85.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.38
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze 7-(fluoromethyl)-10-oxo-6-(1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-7-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylic acid with MolForge

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Related Compounds

ethane;7-fluoro-6-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 142486543
10-cyclopropyl-11-fluoro-7-oxo-2,3,4,5-tetrahydropyrido[3,2-h][1,4]benzoxazepine-8-carboxylic acid
CID 71515151
6-(difluoromethyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylic acid
CID 70464890
6-[(4-fluoroanilino)methyl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylic acid
CID 141055568
6-(1-aminocyclopropyl)-7-fluoro-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;ethane
CID 153393072
6-(4-aminooxyphosphanylpiperazin-1-yl)-7-fluoro-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 143187211
10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylic acid
CID 21261005
7-fluoro-10-oxo-6-(4-pyrimidin-4-ylpiperazin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 142486670
8-[4-[(2R)-2-amino-3-phenylpropanoyl]oxypiperidin-1-yl]-7-(fluoromethyl)-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid
CID 69270544
CID 174110841
CID 174110841
2-ethyl-6,7-difluoro-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 67769214
1-cyclopropyl-7-(2,3-dihydro-1H-isoindol-5-yl)-6-fluoro-8-(fluoromethoxy)-4-oxoquinoline-3-carboxylic acid
CID 21220452

Frequently Asked Questions

What is the IUPAC name of 7-(fluoromethyl)-10-oxo-6-(1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-7-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylic acid?
The IUPAC name of 7-(fluoromethyl)-10-oxo-6-(1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-7-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylic acid (CID 68990913) is 7-(fluoromethyl)-10-oxo-6-(1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-7-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylic acid.
What is the SMILES notation for 7-(fluoromethyl)-10-oxo-6-(1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-7-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylic acid?
The canonical SMILES for 7-(fluoromethyl)-10-oxo-6-(1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-7-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylic acid is O=C(O)c1cn2c3c(c(-c4cc5n(c4)CCNC5)c(CF)cc3c1=O)OCC2.
What is the InChIKey of 7-(fluoromethyl)-10-oxo-6-(1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-7-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylic acid?
The InChIKey is GVKNHRRTMGLPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O4/c21-7-11-6-14-17-19(16(11)12-5-13-8-22-1-2-23(13)9-12)28-4-3-24(17)10-15(18(14)25)20(26)27/h5-6,9-10,22H,1-4,7-8H2,(H,26,27).
What are the key properties of 7-(fluoromethyl)-10-oxo-6-(1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-7-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylic acid?
7-(fluoromethyl)-10-oxo-6-(1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-7-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylic acid has a molecular weight of 383.38 g/mol, XLogP of 2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(fluoromethyl)-10-oxo-6-(1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-7-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylic acid is sourced from PubChem (CID 68990913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).