6-[(4-fluorophenyl)methyl]-10-hydroxy-11-(methylcarbamoyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3-carboxylic acid

C20H16FN3O6 — CID 70930059

IUPAC6-[(4-fluorophenyl)methyl]-10-hydroxy-11-(methylcarbamoyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3-carboxylic acid
SMILESCNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)CC(C(=O)O)O3
InChIInChI=1S/C20H16FN3O6/c1-22-18(26)13-16(25)14-15-17(30-12(20(28)29)8-24(15)19(13)27)10(7-23-14)6-9-2-4-11(21)5-3-9/h2-5,7,12,25H,6,8H2,1H3,(H,22,26)(H,28,29)
InChIKeyJHAAWCCSFQLXCT-UHFFFAOYSA-N
MW413.36 g/mol
LogP1.04
Rot. Bonds4

About 6-[(4-fluorophenyl)methyl]-10-hydroxy-11-(methylcarbamoyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3-carboxylic acid

6-[(4-fluorophenyl)methyl]-10-hydroxy-11-(methylcarbamoyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3-carboxylic acid (PubChem CID 70930059) has the molecular formula C20H16FN3O6 and a molecular weight of 413.36 g/mol. Its IUPAC name is 6-[(4-fluorophenyl)methyl]-10-hydroxy-11-(methylcarbamoyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3-carboxylic acid.

Molecular Properties

Compound Name6-[(4-fluorophenyl)methyl]-10-hydroxy-11-(methylcarbamoyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3-carboxylic acid
PubChem CID70930059
Molecular FormulaC20H16FN3O6
Molecular Weight413.36 g/mol
Exact Mass413.10
IUPAC Name6-[(4-fluorophenyl)methyl]-10-hydroxy-11-(methylcarbamoyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3-carboxylic acid
SMILESCNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)CC(C(=O)O)O3
InChIInChI=1S/C20H16FN3O6/c1-22-18(26)13-16(25)14-15-17(30-12(20(28)29)8-24(15)19(13)27)10(7-23-14)6-9-2-4-11(21)5-3-9/h2-5,7,12,25H,6,8H2,1H3,(H,22,26)(H,28,29)
InChIKeyJHAAWCCSFQLXCT-UHFFFAOYSA-N
XLogP1.04
TPSA130.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.36
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-fluorophenyl)methyl]-10-hydroxy-11-(methylcarbamoyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3-carboxylic acid?
The IUPAC name of 6-[(4-fluorophenyl)methyl]-10-hydroxy-11-(methylcarbamoyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3-carboxylic acid (CID 70930059) is 6-[(4-fluorophenyl)methyl]-10-hydroxy-11-(methylcarbamoyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3-carboxylic acid.
What is the SMILES notation for 6-[(4-fluorophenyl)methyl]-10-hydroxy-11-(methylcarbamoyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3-carboxylic acid?
The canonical SMILES for 6-[(4-fluorophenyl)methyl]-10-hydroxy-11-(methylcarbamoyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3-carboxylic acid is CNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)CC(C(=O)O)O3.
What is the InChIKey of 6-[(4-fluorophenyl)methyl]-10-hydroxy-11-(methylcarbamoyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3-carboxylic acid?
The InChIKey is JHAAWCCSFQLXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O6/c1-22-18(26)13-16(25)14-15-17(30-12(20(28)29)8-24(15)19(13)27)10(7-23-14)6-9-2-4-11(21)5-3-9/h2-5,7,12,25H,6,8H2,1H3,(H,22,26)(H,28,29).
What are the key properties of 6-[(4-fluorophenyl)methyl]-10-hydroxy-11-(methylcarbamoyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3-carboxylic acid?
6-[(4-fluorophenyl)methyl]-10-hydroxy-11-(methylcarbamoyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3-carboxylic acid has a molecular weight of 413.36 g/mol, XLogP of 1.04, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-fluorophenyl)methyl]-10-hydroxy-11-(methylcarbamoyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-3-carboxylic acid is sourced from PubChem (CID 70930059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).