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

C19H15FN2O4 — CID 141055568

IUPAC6-[(4-fluoroanilino)methyl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylic acid
SMILESO=C(O)c1cn2c3c(c(CNc4ccc(F)cc4)ccc3c1=O)OCC2
InChIInChI=1S/C19H15FN2O4/c20-12-2-4-13(5-3-12)21-9-11-1-6-14-16-18(11)26-8-7-22(16)10-15(17(14)23)19(24)25/h1-6,10,21H,7-9H2,(H,24,25)
InChIKeyBSPXUWKXQRYFRH-UHFFFAOYSA-N
MW354.34 g/mol
LogP2.84
Rot. Bonds4

About 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

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 (PubChem CID 141055568) has the molecular formula C19H15FN2O4 and a molecular weight of 354.34 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[(4-fluoroanilino)methyl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylic acid
PubChem CID141055568
Molecular FormulaC19H15FN2O4
Molecular Weight354.34 g/mol
Exact Mass354.10
IUPAC Name6-[(4-fluoroanilino)methyl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylic acid
SMILESO=C(O)c1cn2c3c(c(CNc4ccc(F)cc4)ccc3c1=O)OCC2
InChIInChI=1S/C19H15FN2O4/c20-12-2-4-13(5-3-12)21-9-11-1-6-14-16-18(11)26-8-7-22(16)10-15(17(14)23)19(24)25/h1-6,10,21H,7-9H2,(H,24,25)
InChIKeyBSPXUWKXQRYFRH-UHFFFAOYSA-N
XLogP2.84
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.34
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylic acid
CID 21261005
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
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
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-fluoroaniline
CID 43583494
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
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
(2S)-6-(anilinomethyl)-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 122197422
(2S)-6-[(3-chloro-4-fluoroanilino)methyl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 24873477
7-[(3-chloroanilino)methyl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 45265166
10-cyclopropyl-11-fluoro-7-oxo-2,3,4,5-tetrahydropyrido[3,2-h][1,4]benzoxazepine-8-carboxylic acid
CID 71515151
1-cyclopropyl-8-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;hydrochloride
CID 169436318

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)c1cn2c3c(c(CNc4ccc(F)cc4)ccc3c1=O)OCC2.
What is the InChIKey of 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?
The InChIKey is BSPXUWKXQRYFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN2O4/c20-12-2-4-13(5-3-12)21-9-11-1-6-14-16-18(11)26-8-7-22(16)10-15(17(14)23)19(24)25/h1-6,10,21H,7-9H2,(H,24,25).
What are the key properties of 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?
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 has a molecular weight of 354.34 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 141055568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).