(2S)-5,6-difluoro-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid

C13H9F2NO3 — CID 10491907

IUPAC(2S)-5,6-difluoro-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid
SMILESC[C@H]1Cc2c(F)c(F)cc3c(=O)c(C(=O)O)cn1c23
InChIInChI=1S/C13H9F2NO3/c1-5-2-6-10(15)9(14)3-7-11(6)16(5)4-8(12(7)17)13(18)19/h3-5H,2H2,1H3,(H,18,19)/t5-/m0/s1
InChIKeyWBSGEXYGWNGGNQ-YFKPBYRVSA-N
MW265.21 g/mol
LogP2.10
Rot. Bonds1

About (2S)-5,6-difluoro-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid

(2S)-5,6-difluoro-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid (PubChem CID 10491907) has the molecular formula C13H9F2NO3 and a molecular weight of 265.21 g/mol. Its IUPAC name is (2S)-5,6-difluoro-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid.

Molecular Properties

Compound Name(2S)-5,6-difluoro-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid
PubChem CID10491907
Molecular FormulaC13H9F2NO3
Molecular Weight265.21 g/mol
Exact Mass265.06
IUPAC Name(2S)-5,6-difluoro-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid
SMILESC[C@H]1Cc2c(F)c(F)cc3c(=O)c(C(=O)O)cn1c23
InChIInChI=1S/C13H9F2NO3/c1-5-2-6-10(15)9(14)3-7-11(6)16(5)4-8(12(7)17)13(18)19/h3-5H,2H2,1H3,(H,18,19)/t5-/m0/s1
InChIKeyWBSGEXYGWNGGNQ-YFKPBYRVSA-N
XLogP2.10
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.21
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-5,6-difluoro-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-6-fluoro-2-methyl-5-[(3R)-3-methylpiperazin-1-yl]-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid
CID 18649749
5-(3,4-dimethylpiperazin-1-yl)-6-fluoro-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid;hydrochloride
CID 67754534
(2S)-6,7-difluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 688333
5-(3-aminopyrrolidin-1-yl)-6-fluoro-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid;hydrochloride
CID 67883129
(12R)-7-fluoro-12-methyl-8-(4-methylpiperazin-1-yl)-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid
CID 76964231
8-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid
CID 102491904
(2R)-6-bromo-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 70384057
5,6-difluoro-2-methyl-7-nitro-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid
CID 13377176
7-fluoro-10,12-dimethyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid
CID 21445360
(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
(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
1-cyclopropyl-6,8-difluoro-7-hydroxy-4-oxoquinoline-3-carboxylic acid
CID 15636877

Frequently Asked Questions

What is the IUPAC name of (2S)-5,6-difluoro-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid?
The IUPAC name of (2S)-5,6-difluoro-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid (CID 10491907) is (2S)-5,6-difluoro-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid.
What is the SMILES notation for (2S)-5,6-difluoro-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid?
The canonical SMILES for (2S)-5,6-difluoro-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid is C[C@H]1Cc2c(F)c(F)cc3c(=O)c(C(=O)O)cn1c23.
What is the InChIKey of (2S)-5,6-difluoro-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid?
The InChIKey is WBSGEXYGWNGGNQ-YFKPBYRVSA-N. The full InChI is InChI=1S/C13H9F2NO3/c1-5-2-6-10(15)9(14)3-7-11(6)16(5)4-8(12(7)17)13(18)19/h3-5H,2H2,1H3,(H,18,19)/t5-/m0/s1.
What are the key properties of (2S)-5,6-difluoro-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid?
(2S)-5,6-difluoro-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid has a molecular weight of 265.21 g/mol, XLogP of 2.10, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5,6-difluoro-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid is sourced from PubChem (CID 10491907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).